4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide

C24H28F2N6O3 — CID 44547357

IUPAC4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide
SMILESCN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(=O)NC4CCOCC4)cc3)ncc21
InChIInChI=1S/C24H28F2N6O3/c1-31-19-13-27-23(30-20(19)32(18-3-2-4-18)14-24(25,26)22(31)34)29-16-7-5-15(6-8-16)21(33)28-17-9-11-35-12-10-17/h5-8,13,17-18H,2-4,9-12,14H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyHBMAHAVOKSITSJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.10
Rot. Bonds5

About 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide

4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide (PubChem CID 44547357) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide
PubChem CID44547357
Molecular FormulaC24H28F2N6O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide
SMILESCN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(=O)NC4CCOCC4)cc3)ncc21
InChIInChI=1S/C24H28F2N6O3/c1-31-19-13-27-23(30-20(19)32(18-3-2-4-18)14-24(25,26)22(31)34)29-16-7-5-15(6-8-16)21(33)28-17-9-11-35-12-10-17/h5-8,13,17-18H,2-4,9-12,14H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyHBMAHAVOKSITSJ-UHFFFAOYSA-N
XLogP3.10
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide (CID 44547357) is 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide is CN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(=O)NC4CCOCC4)cc3)ncc21.
What is the InChIKey of 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide?
The InChIKey is HBMAHAVOKSITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-31-19-13-27-23(30-20(19)32(18-3-2-4-18)14-24(25,26)22(31)34)29-16-7-5-15(6-8-16)21(33)28-17-9-11-35-12-10-17/h5-8,13,17-18H,2-4,9-12,14H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide?
4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide has a molecular weight of 486.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclobutyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 44547357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).