2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C18H24N6O2 — CID 56906255

IUPAC2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCc3ncnc(NC4CCOC4)c3CC2)n1
InChIInChI=1S/C18H24N6O2/c1-13-2-8-24(22-13)10-17(25)23-6-3-15-16(4-7-23)19-12-20-18(15)21-14-5-9-26-11-14/h2,8,12,14H,3-7,9-11H2,1H3,(H,19,20,21)
InChIKeyIKSFCCBRYJNBEM-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.81
Rot. Bonds4

About 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 56906255) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID56906255
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCc3ncnc(NC4CCOC4)c3CC2)n1
InChIInChI=1S/C18H24N6O2/c1-13-2-8-24(22-13)10-17(25)23-6-3-15-16(4-7-23)19-12-20-18(15)21-14-5-9-26-11-14/h2,8,12,14H,3-7,9-11H2,1H3,(H,19,20,21)
InChIKeyIKSFCCBRYJNBEM-UHFFFAOYSA-N
XLogP0.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone 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

(4S)-3-[2-[1-(1-ethylpyrazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489821
(4S)-3-[2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490031
(4S)-3-[2-[1-(2-ethylpyrazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347644
2-(ethoxymethyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56904743
N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-7-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56911709
4-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 72044220
3-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 72143548
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 91922878
7-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56885013
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-7-(methoxyacetyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56911476
1-methyl-N-[cis-3-(6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-1H-pyrazole-4-carboxamide
CID 91777854
N-[4-(Hydroxymethyl)-1-(pyrimidin-2-YL)pyrrolidin-3-YL]-3-(1,3,5-trimethyl-1H-pyrazol-4-YL)propanamide
CID 110202496

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 56906255) is 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is Cc1ccn(CC(=O)N2CCc3ncnc(NC4CCOC4)c3CC2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is IKSFCCBRYJNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-13-2-8-24(22-13)10-17(25)23-6-3-15-16(4-7-23)19-12-20-18(15)21-14-5-9-26-11-14/h2,8,12,14H,3-7,9-11H2,1H3,(H,19,20,21).
What are the key properties of 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 356.43 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-1-[4-(oxolan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 56906255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).