4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate

C30H44N8O4 — CID 68681807

IUPAC4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate
SMILES[H]/N=C(/CN1CCC(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21)OC(C)CC(C)C
InChIInChI=1S/C30H44N8O4/c1-19(2)15-20(3)42-26(31)18-38-14-11-27(39)37(5)24-17-32-30(35-28(24)38)34-23-8-7-21(16-25(23)41-6)29(40)33-22-9-12-36(4)13-10-22/h7-8,16-17,19-20,22,31H,9-15,18H2,1-6H3,(H,33,40)(H,32,34,35)/b31-26-
InChIKeyKCTVNSOCYXOAHE-ZXPTYKNPSA-N
MW580.73 g/mol
LogP3.65
Rot. Bonds10

About 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate

4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate (PubChem CID 68681807) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate
PubChem CID68681807
Molecular FormulaC30H44N8O4
Molecular Weight580.73 g/mol
Exact Mass580.35
IUPAC Name4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate
SMILES[H]/N=C(/CN1CCC(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21)OC(C)CC(C)C
InChIInChI=1S/C30H44N8O4/c1-19(2)15-20(3)42-26(31)18-38-14-11-27(39)37(5)24-17-32-30(35-28(24)38)34-23-8-7-21(16-25(23)41-6)29(40)33-22-9-12-36(4)13-10-22/h7-8,16-17,19-20,22,31H,9-15,18H2,1-6H3,(H,33,40)(H,32,34,35)/b31-26-
InChIKeyKCTVNSOCYXOAHE-ZXPTYKNPSA-N
XLogP3.65
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate with MolForge

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Launch Full Analysis

Related Compounds

3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 68869005
N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 58153862
N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide
CID 68684402
4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 11376098
4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylethyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58015035
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
CID 25003203

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate?
The IUPAC name of 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate (CID 68681807) is 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate.
What is the SMILES notation for 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate?
The canonical SMILES for 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate is [H]/N=C(/CN1CCC(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21)OC(C)CC(C)C.
What is the InChIKey of 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate?
The InChIKey is KCTVNSOCYXOAHE-ZXPTYKNPSA-N. The full InChI is InChI=1S/C30H44N8O4/c1-19(2)15-20(3)42-26(31)18-38-14-11-27(39)37(5)24-17-32-30(35-28(24)38)34-23-8-7-21(16-25(23)41-6)29(40)33-22-9-12-36(4)13-10-22/h7-8,16-17,19-20,22,31H,9-15,18H2,1-6H3,(H,33,40)(H,32,34,35)/b31-26-.
What are the key properties of 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate?
4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate has a molecular weight of 580.73 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate is sourced from PubChem (CID 68681807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).