2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide

C31H39ClN8O5 — CID 66830538

IUPAC2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
SMILESCCN1C(=O)CN(CC(=O)N(C)C)Cc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)cc21
InChIInChI=1S/C31H39ClN8O5/c1-6-40-25-15-24(26(43-4)13-20(25)17-38(19-29(40)42)18-28(41)37(2)3)35-31-33-16-22(32)30(36-31)34-23-8-7-21(14-27(23)44-5)39-9-11-45-12-10-39/h7-8,13-16H,6,9-12,17-19H2,1-5H3,(H2,33,34,35,36)
InChIKeyZJJVXVKXDJTTBF-UHFFFAOYSA-N
MW639.16 g/mol
LogP3.73
Rot. Bonds10

About 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide

2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide (PubChem CID 66830538) has the molecular formula C31H39ClN8O5 and a molecular weight of 639.16 g/mol. Its IUPAC name is 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
PubChem CID66830538
Molecular FormulaC31H39ClN8O5
Molecular Weight639.16 g/mol
Exact Mass638.27
IUPAC Name2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
SMILESCCN1C(=O)CN(CC(=O)N(C)C)Cc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)cc21
InChIInChI=1S/C31H39ClN8O5/c1-6-40-25-15-24(26(43-4)13-20(25)17-38(19-29(40)42)18-28(41)37(2)3)35-31-33-16-22(32)30(36-31)34-23-8-7-21(14-27(23)44-5)39-9-11-45-12-10-39/h7-8,13-16H,6,9-12,17-19H2,1-5H3,(H2,33,34,35,36)
InChIKeyZJJVXVKXDJTTBF-UHFFFAOYSA-N
XLogP3.73
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
CID 68911637
1-[4-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-pyrazol-1-ylphenyl]piperidine-4-carboxylic acid
CID 87458226
2-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 66830131
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)-2-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 131729546
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
(2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol
CID 66830092
2-[8-[[5-chloro-4-(4-methoxy-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
CID 66830599
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide (CID 66830538) is 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide is CCN1C(=O)CN(CC(=O)N(C)C)Cc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)cc21.
What is the InChIKey of 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
The InChIKey is ZJJVXVKXDJTTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN8O5/c1-6-40-25-15-24(26(43-4)13-20(25)17-38(19-29(40)42)18-28(41)37(2)3)35-31-33-16-22(32)30(36-31)34-23-8-7-21(14-27(23)44-5)39-9-11-45-12-10-39/h7-8,13-16H,6,9-12,17-19H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide?
2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide has a molecular weight of 639.16 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-7-methoxy-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 66830538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).