(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide

C19H27N7O — CID 129334897

IUPAC(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H](N(C)Cc3nccc(N)n3)CC2)cn1
InChIInChI=1S/C19H27N7O/c1-14-5-6-15(12-22-14)23-19(27)26-10-3-4-16(8-11-26)25(2)13-18-21-9-7-17(20)24-18/h5-7,9,12,16H,3-4,8,10-11,13H2,1-2H3,(H,23,27)(H2,20,21,24)/t16-/m1/s1
InChIKeyHTFKOUFCCNRXFV-MRXNPFEDSA-N
MW369.47 g/mol
LogP2.28
Rot. Bonds4

About (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide

(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide (PubChem CID 129334897) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide
PubChem CID129334897
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H](N(C)Cc3nccc(N)n3)CC2)cn1
InChIInChI=1S/C19H27N7O/c1-14-5-6-15(12-22-14)23-19(27)26-10-3-4-16(8-11-26)25(2)13-18-21-9-7-17(20)24-18/h5-7,9,12,16H,3-4,8,10-11,13H2,1-2H3,(H,23,27)(H2,20,21,24)/t16-/m1/s1
InChIKeyHTFKOUFCCNRXFV-MRXNPFEDSA-N
XLogP2.28
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
CID 129343516
1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 129334243
1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
CID 167806967
4-methyl-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
CID 115742442
[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
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 154758154
[(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
(4R)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(2-cyclopropylpyrimidin-4-yl)-N-methylazepan-4-amine
CID 129344106
N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
CID 128993373
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 128970954

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide?
The IUPAC name of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide (CID 129334897) is (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide?
The canonical SMILES for (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H](N(C)Cc3nccc(N)n3)CC2)cn1.
What is the InChIKey of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide?
The InChIKey is HTFKOUFCCNRXFV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N7O/c1-14-5-6-15(12-22-14)23-19(27)26-10-3-4-16(8-11-26)25(2)13-18-21-9-7-17(20)24-18/h5-7,9,12,16H,3-4,8,10-11,13H2,1-2H3,(H,23,27)(H2,20,21,24)/t16-/m1/s1.
What are the key properties of (4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide?
(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.28, 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-(6-methyl-3-pyridinyl)azepane-1-carboxamide is sourced from PubChem (CID 129334897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).