1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine

C84H101N27O15S3 — CID 157213129

IUPAC1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine
SMILESC.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(=O)(=O)c2cnn(C)c2)C3)cc1.Cn1cc(S(=O)(=O)N2CCc3c(nc(-c4ccc(N)cc4)nc3N3CCOCC3)C2)cn1.Cn1cc(S(=O)(=O)N2CCc3c(nc(-c4ccc([N+](=O)[O-])cc4)nc3N3CCOCC3)C2)cn1.O=[N+]([O-])c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1
InChIInChI=1S/C24H30N8O4S.C21H23N7O5S.C21H25N7O3S.C17H19N5O3.CH4/c1-3-25-24(33)27-18-6-4-17(5-7-18)22-28-21-16-32(37(34,35)19-14-26-30(2)15-19)9-8-20(21)23(29-22)31-10-12-36-13-11-31;1-25-13-17(12-22-25)34(31,32)27-7-6-18-19(14-27)23-20(15-2-4-16(5-3-15)28(29)30)24-21(18)26-8-10-33-11-9-26;1-26-13-17(12-23-26)32(29,30)28-7-6-18-19(14-28)24-20(15-2-4-16(22)5-3-15)25-21(18)27-8-10-31-11-9-27;23-22(24)13-3-1-12(2-4-13)16-19-15-11-18-6-5-14(15)17(20-16)21-7-9-25-10-8-21;/h4-7,14-15H,3,8-13,16H2,1-2H3,(H2,25,27,33);2-5,12-13H,6-11,14H2,1H3;2-5,12-13H,6-11,14,22H2,1H3;1-4,18H,5-11H2;1H4
InChIKeyASCPPWVRUODDKC-UHFFFAOYSA-N
MW1825.11 g/mol
LogP6.18
Rot. Bonds18

About 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine

1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine (PubChem CID 157213129) has the molecular formula C84H101N27O15S3 and a molecular weight of 1825.11 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine
PubChem CID157213129
Molecular FormulaC84H101N27O15S3
Molecular Weight1825.11 g/mol
Exact Mass1823.71
IUPAC Name1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine
SMILESC.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(=O)(=O)c2cnn(C)c2)C3)cc1.Cn1cc(S(=O)(=O)N2CCc3c(nc(-c4ccc(N)cc4)nc3N3CCOCC3)C2)cn1.Cn1cc(S(=O)(=O)N2CCc3c(nc(-c4ccc([N+](=O)[O-])cc4)nc3N3CCOCC3)C2)cn1.O=[N+]([O-])c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1
InChIInChI=1S/C24H30N8O4S.C21H23N7O5S.C21H25N7O3S.C17H19N5O3.CH4/c1-3-25-24(33)27-18-6-4-17(5-7-18)22-28-21-16-32(37(34,35)19-14-26-30(2)15-19)9-8-20(21)23(29-22)31-10-12-36-13-11-31;1-25-13-17(12-22-25)34(31,32)27-7-6-18-19(14-27)23-20(15-2-4-16(5-3-15)28(29)30)24-21(18)26-8-10-33-11-9-26;1-26-13-17(12-23-26)32(29,30)28-7-6-18-19(14-28)24-20(15-2-4-16(22)5-3-15)25-21(18)27-8-10-31-11-9-27;23-22(24)13-3-1-12(2-4-13)16-19-15-11-18-6-5-14(15)17(20-16)21-7-9-25-10-8-21;/h4-7,14-15H,3,8-13,16H2,1-2H3,(H2,25,27,33);2-5,12-13H,6-11,14H2,1H3;2-5,12-13H,6-11,14,22H2,1H3;1-4,18H,5-11H2;1H4
InChIKeyASCPPWVRUODDKC-UHFFFAOYSA-N
XLogP6.18
TPSA484.06 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.11
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine (CID 157213129) is 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine is C.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(S(=O)(=O)c2cnn(C)c2)C3)cc1.Cn1cc(S(=O)(=O)N2CCc3c(nc(-c4ccc(N)cc4)nc3N3CCOCC3)C2)cn1.Cn1cc(S(=O)(=O)N2CCc3c(nc(-c4ccc([N+](=O)[O-])cc4)nc3N3CCOCC3)C2)cn1.O=[N+]([O-])c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is ASCPPWVRUODDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S.C21H23N7O5S.C21H25N7O3S.C17H19N5O3.CH4/c1-3-25-24(33)27-18-6-4-17(5-7-18)22-28-21-16-32(37(34,35)19-14-26-30(2)15-19)9-8-20(21)23(29-22)31-10-12-36-13-11-31;1-25-13-17(12-22-25)34(31,32)27-7-6-18-19(14-27)23-20(15-2-4-16(5-3-15)28(29)30)24-21(18)26-8-10-33-11-9-26;1-26-13-17(12-23-26)32(29,30)28-7-6-18-19(14-28)24-20(15-2-4-16(22)5-3-15)25-21(18)27-8-10-31-11-9-27;23-22(24)13-3-1-12(2-4-13)16-19-15-11-18-6-5-14(15)17(20-16)21-7-9-25-10-8-21;/h4-7,14-15H,3,8-13,16H2,1-2H3,(H2,25,27,33);2-5,12-13H,6-11,14H2,1H3;2-5,12-13H,6-11,14,22H2,1H3;1-4,18H,5-11H2;1H4.
What are the key properties of 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine?
1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 1825.11 g/mol, XLogP of 6.18, 18 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;4-[7-(1-methylpyrazol-4-yl)sulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline;4-[7-(1-methylpyrazol-4-yl)sulfonyl-2-(4-nitrophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine;4-[2-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 157213129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).