N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide

C30H31N5O2 — CID 123275774

IUPACN-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCC(C2CN=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3C2C)CC1
InChIInChI=1S/C30H31N5O2/c1-3-26(36)35-22-13-9-20(10-14-22)25-17-32-29(27-28(19(25)2)33-18-34-30(27)31)21-11-15-24(16-12-21)37-23-7-5-4-6-8-23/h1,4-8,11-12,15-16,18-20,22,25H,9-10,13-14,17H2,2H3,(H,35,36)(H2,31,33,34)
InChIKeyQCTGYIULUDBLDM-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.73
Rot. Bonds5

About N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide

N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide (PubChem CID 123275774) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide
PubChem CID123275774
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide
SMILESC#CC(=O)NC1CCC(C2CN=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3C2C)CC1
InChIInChI=1S/C30H31N5O2/c1-3-26(36)35-22-13-9-20(10-14-22)25-17-32-29(27-28(19(25)2)33-18-34-30(27)31)21-11-15-24(16-12-21)37-23-7-5-4-6-8-23/h1,4-8,11-12,15-16,18-20,22,25H,9-10,13-14,17H2,2H3,(H,35,36)(H2,31,33,34)
InChIKeyQCTGYIULUDBLDM-UHFFFAOYSA-N
XLogP4.73
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 89266679
N-[4-[6-amino-8-(4-phenoxyphenyl)-3,5,9-triazatricyclo[8.1.1.02,7]dodeca-2(7),3,5,8-tetraen-11-yl]cyclohexyl]prop-2-enamide
CID 123806001
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
5-(4-phenoxyphenyl)-7-piperidin-3-yl-7H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 59740973
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
CID 71092765
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
CID 122432700
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide?
The IUPAC name of N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide (CID 123275774) is N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide.
What is the SMILES notation for N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide?
The canonical SMILES for N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide is C#CC(=O)NC1CCC(C2CN=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3C2C)CC1.
What is the InChIKey of N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide?
The InChIKey is QCTGYIULUDBLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-3-26(36)35-22-13-9-20(10-14-22)25-17-32-29(27-28(19(25)2)33-18-34-30(27)31)21-11-15-24(16-12-21)37-23-7-5-4-6-8-23/h1,4-8,11-12,15-16,18-20,22,25H,9-10,13-14,17H2,2H3,(H,35,36)(H2,31,33,34).
What are the key properties of N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide?
N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide has a molecular weight of 493.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide is sourced from PubChem (CID 123275774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).