(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide

C18H25N7O — CID 129343516

IUPAC(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
SMILESCN(Cc1nccc(N)n1)[C@@H]1CCCN(C(=O)Nc2ccccn2)CC1
InChIInChI=1S/C18H25N7O/c1-24(13-17-21-10-7-15(19)22-17)14-5-4-11-25(12-8-14)18(26)23-16-6-2-3-9-20-16/h2-3,6-7,9-10,14H,4-5,8,11-13H2,1H3,(H2,19,21,22)(H,20,23,26)/t14-/m1/s1
InChIKeyWWZBMWNGYOZNFK-CQSZACIVSA-N
MW355.45 g/mol
LogP1.97
Rot. Bonds4

About (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide

(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide (PubChem CID 129343516) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
PubChem CID129343516
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
SMILESCN(Cc1nccc(N)n1)[C@@H]1CCCN(C(=O)Nc2ccccn2)CC1
InChIInChI=1S/C18H25N7O/c1-24(13-17-21-10-7-15(19)22-17)14-5-4-11-25(12-8-14)18(26)23-16-6-2-3-9-20-16/h2-3,6-7,9-10,14H,4-5,8,11-13H2,1H3,(H2,19,21,22)(H,20,23,26)/t14-/m1/s1
InChIKeyWWZBMWNGYOZNFK-CQSZACIVSA-N
XLogP1.97
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide
CID 129334897
1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 129334243
4-[3-hydroxypropyl(methyl)amino]-N-pyridin-2-ylpiperidine-1-carboxamide
CID 71931015
1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
CID 167806967
4-methyl-N-pyridin-2-ylpiperidine-1-carboxamide
CID 47266968
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 129478573
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 128990864
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 129476380
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 128973335
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 129474779
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide?
The IUPAC name of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide (CID 129343516) is (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide.
What is the SMILES notation for (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide?
The canonical SMILES for (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide is CN(Cc1nccc(N)n1)[C@@H]1CCCN(C(=O)Nc2ccccn2)CC1.
What is the InChIKey of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide?
The InChIKey is WWZBMWNGYOZNFK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N7O/c1-24(13-17-21-10-7-15(19)22-17)14-5-4-11-25(12-8-14)18(26)23-16-6-2-3-9-20-16/h2-3,6-7,9-10,14H,4-5,8,11-13H2,1H3,(H2,19,21,22)(H,20,23,26)/t14-/m1/s1.
What are the key properties of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide?
(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide is sourced from PubChem (CID 129343516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).