N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C17H19N5O — CID 97413494

IUPACN-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESO=C(NC1CC1)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C17H19N5O/c23-17(21-13-3-4-13)22-8-5-14-15(6-9-22)19-11-20-16(14)12-2-1-7-18-10-12/h1-2,7,10-11,13H,3-6,8-9H2,(H,21,23)
InChIKeyCBABJLHEIZFRAE-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.81
Rot. Bonds2

About N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 97413494) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID97413494
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESO=C(NC1CC1)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C17H19N5O/c23-17(21-13-3-4-13)22-8-5-14-15(6-9-22)19-11-20-16(14)12-2-1-7-18-10-12/h1-2,7,10-11,13H,3-6,8-9H2,(H,21,23)
InChIKeyCBABJLHEIZFRAE-UHFFFAOYSA-N
XLogP1.81
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97404823
4-(azepan-1-yl)-N-cyclohexyl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 5260879
[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 124788089
3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131696941
7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155863297
(3-chloro-2-methylphenyl)-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696916
2-(1-hydroxycyclobutyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 131697267
3-(2-fluorophenyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131697311
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone
CID 95862307

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 97413494) is N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is O=C(NC1CC1)N1CCc2ncnc(-c3cccnc3)c2CC1.
What is the InChIKey of N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is CBABJLHEIZFRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c23-17(21-13-3-4-13)22-8-5-14-15(6-9-22)19-11-20-16(14)12-2-1-7-18-10-12/h1-2,7,10-11,13H,3-6,8-9H2,(H,21,23).
What are the key properties of N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 97413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).