N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C21H27N7 — CID 70723251

IUPACN-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(C)n(CC(C)Nc2nc(-c3ccncc3)nc3c2CCNCC3)n1
InChIInChI=1S/C21H27N7/c1-14-12-16(3)28(27-14)13-15(2)24-21-18-6-10-23-11-7-19(18)25-20(26-21)17-4-8-22-9-5-17/h4-5,8-9,12,15,23H,6-7,10-11,13H2,1-3H3,(H,24,25,26)
InChIKeyRGNFRRLHASZOQF-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.54
Rot. Bonds5

About N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 70723251) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID70723251
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC NameN-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(C)n(CC(C)Nc2nc(-c3ccncc3)nc3c2CCNCC3)n1
InChIInChI=1S/C21H27N7/c1-14-12-16(3)28(27-14)13-15(2)24-21-18-6-10-23-11-7-19(18)25-20(26-21)17-4-8-22-9-5-17/h4-5,8-9,12,15,23H,6-7,10-11,13H2,1-3H3,(H,24,25,26)
InChIKeyRGNFRRLHASZOQF-UHFFFAOYSA-N
XLogP2.54
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine 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-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56880327
N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897358
2-pyridin-4-yl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133331834
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propan-2-amine
CID 95201478
1-methyl-3-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one
CID 56896727
N-(3-methylphenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 160594122
1-[(2S)-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 129368237
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-methyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56890800
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50959211
N-[(2S)-1-methoxypropan-2-yl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 95727447
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95877228
N-[4-(4-methylpyrimidin-2-yl)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133315883

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 70723251) is N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1cc(C)n(CC(C)Nc2nc(-c3ccncc3)nc3c2CCNCC3)n1.
What is the InChIKey of N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is RGNFRRLHASZOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-14-12-16(3)28(27-14)13-15(2)24-21-18-6-10-23-11-7-19(18)25-20(26-21)17-4-8-22-9-5-17/h4-5,8-9,12,15,23H,6-7,10-11,13H2,1-3H3,(H,24,25,26).
What are the key properties of N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 377.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70723251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).