2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C84H103ClN26O9S4 — CID 158049812

IUPAC2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC=C(OCC)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.Cc1cc(Cc2nnc3n2CCN(c2nc4c(c(NC5CCOCC5)n2)S(=O)CC4)C3)ccc1Cl.Cc1ccc(-c2nnc3n2CCN(c2nc4c(c(NC5CCOCC5)n2)S(=O)CC4)C3)cc1.O=S1CCc2nc(N3CCn4ccnc4C3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C24H28ClN7O2S.C23H27N7O2S.C21H28N6O3S.C16H20N6O2S/c1-15-12-16(2-3-18(15)25)13-20-29-30-21-14-31(7-8-32(20)21)24-27-19-6-11-35(33)22(19)23(28-24)26-17-4-9-34-10-5-17;1-15-2-4-16(5-3-15)22-28-27-19-14-29(9-10-30(19)22)23-25-18-8-13-33(31)20(18)21(26-23)24-17-6-11-32-12-7-17;1-3-30-14(2)17-12-26-7-8-27(13-18(26)23-17)21-24-16-6-11-31(28)19(16)20(25-21)22-15-4-9-29-10-5-15;23-10-16(2-3-16)20-14-13-11(1-8-25(13)24)18-15(19-14)22-7-6-21-5-4-17-12(21)9-22/h2-3,12,17H,4-11,13-14H2,1H3,(H,26,27,28);2-5,17H,6-14H2,1H3,(H,24,25,26);12,15H,2-11,13H2,1H3,(H,22,24,25);4-5,23H,1-3,6-10H2,(H,18,19,20)
InChIKeyFJINLOOYQONMNU-UHFFFAOYSA-N
MW1784.64 g/mol
LogP7.46
Rot. Bonds19

About 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 158049812) has the molecular formula C84H103ClN26O9S4 and a molecular weight of 1784.64 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID158049812
Molecular FormulaC84H103ClN26O9S4
Molecular Weight1784.64 g/mol
Exact Mass1782.70
IUPAC Name2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC=C(OCC)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.Cc1cc(Cc2nnc3n2CCN(c2nc4c(c(NC5CCOCC5)n2)S(=O)CC4)C3)ccc1Cl.Cc1ccc(-c2nnc3n2CCN(c2nc4c(c(NC5CCOCC5)n2)S(=O)CC4)C3)cc1.O=S1CCc2nc(N3CCn4ccnc4C3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C24H28ClN7O2S.C23H27N7O2S.C21H28N6O3S.C16H20N6O2S/c1-15-12-16(2-3-18(15)25)13-20-29-30-21-14-31(7-8-32(20)21)24-27-19-6-11-35(33)22(19)23(28-24)26-17-4-9-34-10-5-17;1-15-2-4-16(5-3-15)22-28-27-19-14-29(9-10-30(19)22)23-25-18-8-13-33(31)20(18)21(26-23)24-17-6-11-32-12-7-17;1-3-30-14(2)17-12-26-7-8-27(13-18(26)23-17)21-24-16-6-11-31(28)19(16)20(25-21)22-15-4-9-29-10-5-15;23-10-16(2-3-16)20-14-13-11(1-8-25(13)24)18-15(19-14)22-7-6-21-5-4-17-12(21)9-22/h2-3,12,17H,4-11,13-14H2,1H3,(H,26,27,28);2-5,17H,6-14H2,1H3,(H,24,25,26);12,15H,2-11,13H2,1H3,(H,22,24,25);4-5,23H,1-3,6-10H2,(H,18,19,20)
InChIKeyFJINLOOYQONMNU-UHFFFAOYSA-N
XLogP7.46
TPSA386.69 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.64
LogP ≤ 57.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 158049812) is 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C=C(OCC)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.Cc1cc(Cc2nnc3n2CCN(c2nc4c(c(NC5CCOCC5)n2)S(=O)CC4)C3)ccc1Cl.Cc1ccc(-c2nnc3n2CCN(c2nc4c(c(NC5CCOCC5)n2)S(=O)CC4)C3)cc1.O=S1CCc2nc(N3CCn4ccnc4C3)nc(NC3(CO)CC3)c21.
What is the InChIKey of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is FJINLOOYQONMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2S.C23H27N7O2S.C21H28N6O3S.C16H20N6O2S/c1-15-12-16(2-3-18(15)25)13-20-29-30-21-14-31(7-8-32(20)21)24-27-19-6-11-35(33)22(19)23(28-24)26-17-4-9-34-10-5-17;1-15-2-4-16(5-3-15)22-28-27-19-14-29(9-10-30(19)22)23-25-18-8-13-33(31)20(18)21(26-23)24-17-6-11-32-12-7-17;1-3-30-14(2)17-12-26-7-8-27(13-18(26)23-17)21-24-16-6-11-31(28)19(16)20(25-21)22-15-4-9-29-10-5-15;23-10-16(2-3-16)20-14-13-11(1-8-25(13)24)18-15(19-14)22-7-6-21-5-4-17-12(21)9-22/h2-3,12,17H,4-11,13-14H2,1H3,(H,26,27,28);2-5,17H,6-14H2,1H3,(H,24,25,26);12,15H,2-11,13H2,1H3,(H,22,24,25);4-5,23H,1-3,6-10H2,(H,18,19,20).
What are the key properties of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 1784.64 g/mol, XLogP of 7.46, 19 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[3-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158049812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).