2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H30ClN5O2S — CID 143795753

IUPAC2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1N1CCCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H30ClN5O2S/c1-16-15-17(24)3-4-20(16)28-8-2-9-29(11-10-28)23-26-19-7-14-32(30)21(19)22(27-23)25-18-5-12-31-13-6-18/h3-4,15,18H,2,5-14H2,1H3,(H,25,26,27)
InChIKeyPBPGSQJJHMWTFV-UHFFFAOYSA-N
MW476.05 g/mol
LogP3.41
Rot. Bonds4

About 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143795753) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID143795753
Molecular FormulaC23H30ClN5O2S
Molecular Weight476.05 g/mol
Exact Mass475.18
IUPAC Name2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1N1CCCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H30ClN5O2S/c1-16-15-17(24)3-4-20(16)28-8-2-9-29(11-10-28)23-26-19-7-14-32(30)21(19)22(27-23)25-18-5-12-31-13-6-18/h3-4,15,18H,2,5-14H2,1H3,(H,25,26,27)
InChIKeyPBPGSQJJHMWTFV-UHFFFAOYSA-N
XLogP3.41
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 123937009
2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol
CID 42606536
2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 161280208
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 42606657
2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117888
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263838
2-[6-(4-chlorophenyl)-6-methyl-1,3-oxazinan-3-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 70265756
(5R)-2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 173466993
1-(4-methylphenyl)-4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-2-one
CID 58154230
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 162073680
2-[4-(4-bromophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 159162076
[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
CID 58117754

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143795753) is 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1cc(Cl)ccc1N1CCCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is PBPGSQJJHMWTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2S/c1-16-15-17(24)3-4-20(16)28-8-2-9-29(11-10-28)23-26-19-7-14-32(30)21(19)22(27-23)25-18-5-12-31-13-6-18/h3-4,15,18H,2,5-14H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 476.05 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143795753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).