(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide

C21H31N5O3 — CID 171906568

IUPAC(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide
SMILESCc1ncncc1C(=O)N[C@H]1CC[C@@H](C(=O)NC2CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C21H31N5O3/c1-14-19(10-22-13-23-14)21(28)25-17-3-2-15(20(27)24-16-4-5-16)11-26(12-17)18-6-8-29-9-7-18/h10,13,15-18H,2-9,11-12H2,1H3,(H,24,27)(H,25,28)/t15-,17+/m1/s1
InChIKeyMYTPCVDRJYFMDX-WBVHZDCISA-N
MW401.51 g/mol
LogP1.05
Rot. Bonds5

About (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide

(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 171906568) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide
PubChem CID171906568
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide
SMILESCc1ncncc1C(=O)N[C@H]1CC[C@@H](C(=O)NC2CC2)CN(C2CCOCC2)C1
InChIInChI=1S/C21H31N5O3/c1-14-19(10-22-13-23-14)21(28)25-17-3-2-15(20(27)24-16-4-5-16)11-26(12-17)18-6-8-29-9-7-18/h10,13,15-18H,2-9,11-12H2,1H3,(H,24,27)(H,25,28)/t15-,17+/m1/s1
InChIKeyMYTPCVDRJYFMDX-WBVHZDCISA-N
XLogP1.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-4-methylpyrimidine-5-carboxamide
CID 110848001
cis-(1R,3S)-3-[(4-methylpyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677737
cis-(1S,3R)-3-[(4-methylpyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675402
N-[(3S,6R)-1-(oxan-4-yl)-6-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
CID 171915575
N-cyclopropyl-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66505785
(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide
CID 171910692
4-amino-N-(oxan-4-yl)pyridine-3-carboxamide
CID 81242575
4-methyl-N-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1H-inden-1-yl)pyrimidine-5-carboxamide
CID 110248706
4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide
CID 91772333
[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
CID 171386468
(3R,6S)-N-benzyl-6-(3-hydroxypropanoylamino)-1-(oxan-4-yl)azepane-3-carboxamide
CID 171911075
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 72861682

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide (CID 171906568) is (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide is Cc1ncncc1C(=O)N[C@H]1CC[C@@H](C(=O)NC2CC2)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide?
The InChIKey is MYTPCVDRJYFMDX-WBVHZDCISA-N. The full InChI is InChI=1S/C21H31N5O3/c1-14-19(10-22-13-23-14)21(28)25-17-3-2-15(20(27)24-16-4-5-16)11-26(12-17)18-6-8-29-9-7-18/h10,13,15-18H,2-9,11-12H2,1H3,(H,24,27)(H,25,28)/t15-,17+/m1/s1.
What are the key properties of (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide?
(3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-cyclopropyl-6-[(4-methylpyrimidine-5-carbonyl)amino]-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 171906568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).