(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide

C20H33N5O3 — CID 171915598

IUPAC(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide
SMILESCOc1ccnc(N[C@H]2CC[C@@H](C(=O)NC(C)C)CN(C3CCOCC3)C2)n1
InChIInChI=1S/C20H33N5O3/c1-14(2)22-19(26)15-4-5-16(23-20-21-9-6-18(24-20)27-3)13-25(12-15)17-7-10-28-11-8-17/h6,9,14-17H,4-5,7-8,10-13H2,1-3H3,(H,22,26)(H,21,23,24)/t15-,16+/m1/s1
InChIKeyRUECJPDAIMZXDR-CVEARBPZSA-N
MW391.52 g/mol
LogP1.68
Rot. Bonds6

About (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide

(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide (PubChem CID 171915598) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide
PubChem CID171915598
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide
SMILESCOc1ccnc(N[C@H]2CC[C@@H](C(=O)NC(C)C)CN(C3CCOCC3)C2)n1
InChIInChI=1S/C20H33N5O3/c1-14(2)22-19(26)15-4-5-16(23-20-21-9-6-18(24-20)27-3)13-25(12-15)17-7-10-28-11-8-17/h6,9,14-17H,4-5,7-8,10-13H2,1-3H3,(H,22,26)(H,21,23,24)/t15-,16+/m1/s1
InChIKeyRUECJPDAIMZXDR-CVEARBPZSA-N
XLogP1.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide with MolForge

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Related Compounds

N-(4-methoxypyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 112695271
4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 10428560
[(3R,6S)-6-[(5-ethylpyrimidin-2-yl)amino]-1-(oxan-4-yl)azepan-3-yl]-pyrrolidin-1-ylmethanone
CID 171386468
3-[(4-ethoxypyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 112636158
4-methoxy-N-(3-methoxycyclopentyl)pyrimidin-2-amine
CID 103082114
4-methoxy-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine
CID 112683417
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
N-[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-4-methoxypyrimidin-2-amine
CID 171995695
(3R,7S,8aS)-N-(4-ethoxypyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 154822618
4-methoxy-N-(1-morpholin-4-ylpropan-2-yl)pyrimidin-2-amine
CID 112685180
N-(4-chlorocyclohexyl)-4-ethoxypyrimidin-2-amine
CID 112639257
4-methoxy-N-(2-methyloxolan-3-yl)pyrimidin-2-amine
CID 112547989

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide (CID 171915598) is (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide is COc1ccnc(N[C@H]2CC[C@@H](C(=O)NC(C)C)CN(C3CCOCC3)C2)n1.
What is the InChIKey of (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide?
The InChIKey is RUECJPDAIMZXDR-CVEARBPZSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-14(2)22-19(26)15-4-5-16(23-20-21-9-6-18(24-20)27-3)13-25(12-15)17-7-10-28-11-8-17/h6,9,14-17H,4-5,7-8,10-13H2,1-3H3,(H,22,26)(H,21,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide?
(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide is sourced from PubChem (CID 171915598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).