(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide

C19H24N6O — CID 95896366

IUPAC(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(c2nc(-c3ccncc3)nc3c2CCNCC3)C1
InChIInChI=1S/C19H24N6O/c1-20-19(26)14-6-11-25(12-14)18-15-4-9-22-10-5-16(15)23-17(24-18)13-2-7-21-8-3-13/h2-3,7-8,14,22H,4-6,9-12H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeyNZCAVTBVNHVKHU-AWEZNQCLSA-N
MW352.44 g/mol
LogP0.80
Rot. Bonds3

About (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide

(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 95896366) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
PubChem CID95896366
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(c2nc(-c3ccncc3)nc3c2CCNCC3)C1
InChIInChI=1S/C19H24N6O/c1-20-19(26)14-6-11-25(12-14)18-15-4-9-22-10-5-16(15)23-17(24-18)13-2-7-21-8-3-13/h2-3,7-8,14,22H,4-6,9-12H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeyNZCAVTBVNHVKHU-AWEZNQCLSA-N
XLogP0.80
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
(3S)-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)pyrrolidine-3-carboxamide
CID 70880884
1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide
CID 56893155
1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 56907053
(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 95721293
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
1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[(3S)-piperidin-3-yl]piperidine-4-carboxamide
CID 95202898
4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 95557701
N-methyl-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135095238
4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
CID 154891659
(3R)-N-(2-acetamidoethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 25309373
1,4-diazepan-1-yl-[(3S)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 95219225

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide (CID 95896366) is (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(c2nc(-c3ccncc3)nc3c2CCNCC3)C1.
What is the InChIKey of (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NZCAVTBVNHVKHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N6O/c1-20-19(26)14-6-11-25(12-14)18-15-4-9-22-10-5-16(15)23-17(24-18)13-2-7-21-8-3-13/h2-3,7-8,14,22H,4-6,9-12H2,1H3,(H,20,26)/t14-/m0/s1.
What are the key properties of (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide?
(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95896366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).