2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one

C25H29N7O2 — CID 155804523

IUPAC2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one
SMILESCOc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIInChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+
InChIKeyYEUMCRKFUPOKOM-IYBDPMFKSA-N
MW459.55 g/mol
LogP4.35
Rot. Bonds4

About 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one

2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one (PubChem CID 155804523) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one
PubChem CID155804523
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one
SMILESCOc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIInChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+
InChIKeyYEUMCRKFUPOKOM-IYBDPMFKSA-N
XLogP4.35
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
The IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one (CID 155804523) is 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one is COc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2.
What is the InChIKey of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
The InChIKey is YEUMCRKFUPOKOM-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+.
What are the key properties of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one has a molecular weight of 459.55 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyanilino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one is sourced from PubChem (CID 155804523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).