2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H21N7O2 — CID 162631886

IUPAC2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cnc3cnn(C)c3c1)CC2
InChIInChI=1S/C18H21N7O2/c1-23(2)18-21-13-5-7-25(6-4-12(13)16(26)22-18)17(27)11-8-15-14(19-9-11)10-20-24(15)3/h8-10H,4-7H2,1-3H3,(H,21,22,26)
InChIKeyTXRVIZRKLWHGNY-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.36
Rot. Bonds2

About 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 162631886) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID162631886
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cnc3cnn(C)c3c1)CC2
InChIInChI=1S/C18H21N7O2/c1-23(2)18-21-13-5-7-25(6-4-12(13)16(26)22-18)17(27)11-8-15-14(19-9-11)10-20-24(15)3/h8-10H,4-7H2,1-3H3,(H,21,22,26)
InChIKeyTXRVIZRKLWHGNY-UHFFFAOYSA-N
XLogP0.36
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one 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

2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967912
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 157016172
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939
2-(dimethylamino)-7-[(3,5-dimethyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 171912131
2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137124830
N-benzyl-N-methyl-1-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)piperidine-4-carboxamide
CID 162627940
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 157014393
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 157013026
2-(dimethylamino)-7-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137137361
7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136998405
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163305731

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 162631886) is 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cnc3cnn(C)c3c1)CC2.
What is the InChIKey of 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is TXRVIZRKLWHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-23(2)18-21-13-5-7-25(6-4-12(13)16(26)22-18)17(27)11-8-15-14(19-9-11)10-20-24(15)3/h8-10H,4-7H2,1-3H3,(H,21,22,26).
What are the key properties of 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 367.41 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 162631886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).