9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C29H34N6O3 — CID 118626987

IUPAC9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1Cc3ccccc3C1)CC(=O)N(C)C2
InChIInChI=1S/C29H34N6O3/c1-33-17-21-16-30-29(31-25-8-7-22(15-26(25)38-2)34-11-9-24(36)10-12-34)32-28(21)35(18-27(33)37)23-13-19-5-3-4-6-20(19)14-23/h3-8,15-16,23-24,36H,9-14,17-18H2,1-2H3,(H,30,31,32)
InChIKeyBUEFDGZNRBVJRT-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.14
Rot. Bonds5

About 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 118626987) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID118626987
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1Cc3ccccc3C1)CC(=O)N(C)C2
InChIInChI=1S/C29H34N6O3/c1-33-17-21-16-30-29(31-25-8-7-22(15-26(25)38-2)34-11-9-24(36)10-12-34)32-28(21)35(18-27(33)37)23-13-19-5-3-4-6-20(19)14-23/h3-8,15-16,23-24,36H,9-14,17-18H2,1-2H3,(H,30,31,32)
InChIKeyBUEFDGZNRBVJRT-UHFFFAOYSA-N
XLogP3.14
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one with MolForge

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Related Compounds

2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
CID 155313014
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253
N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478472
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712884
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 141384802
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol
CID 167569356

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 118626987) is 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1Cc3ccccc3C1)CC(=O)N(C)C2.
What is the InChIKey of 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is BUEFDGZNRBVJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-33-17-21-16-30-29(31-25-8-7-22(15-26(25)38-2)34-11-9-24(36)10-12-34)32-28(21)35(18-27(33)37)23-13-19-5-3-4-6-20(19)14-23/h3-8,15-16,23-24,36H,9-14,17-18H2,1-2H3,(H,30,31,32).
What are the key properties of 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 514.63 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 118626987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).