[(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone

C25H41N7O — CID 68918370

IUPAC[(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)N1CCNCC1
InChIInChI=1S/C25H41N7O/c33-24(31-18-13-26-14-19-31)23-21(11-17-32(23)20-8-4-3-5-9-20)28-25-27-12-10-22(29-25)30-15-6-1-2-7-16-30/h10,12,20-21,23,26H,1-9,11,13-19H2,(H,27,28,29)/t21-,23-/m0/s1
InChIKeyYWXUSRYSCMKSQS-GMAHTHKFSA-N
MW455.65 g/mol
LogP2.48
Rot. Bonds5

About [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone

[(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 68918370) has the molecular formula C25H41N7O and a molecular weight of 455.65 g/mol. Its IUPAC name is [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID68918370
Molecular FormulaC25H41N7O
Molecular Weight455.65 g/mol
Exact Mass455.34
IUPAC Name[(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)N1CCNCC1
InChIInChI=1S/C25H41N7O/c33-24(31-18-13-26-14-19-31)23-21(11-17-32(23)20-8-4-3-5-9-20)28-25-27-12-10-22(29-25)30-15-6-1-2-7-16-30/h10,12,20-21,23,26H,1-9,11,13-19H2,(H,27,28,29)/t21-,23-/m0/s1
InChIKeyYWXUSRYSCMKSQS-GMAHTHKFSA-N
XLogP2.48
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide
CID 68915397
N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide
CID 68914167
N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 150641866
N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
CID 76647247
N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride
CID 162338027
4-(azepan-1-yl)-N-piperidin-3-ylpyrimidin-2-amine
CID 66903769
(2S)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-methyl-2-(methylamino)pentanamide
CID 69495785
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
(1S,2S,4S)-4-amino-2-[[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 167880237
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 68918370) is [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C([C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)N1CCNCC1.
What is the InChIKey of [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is YWXUSRYSCMKSQS-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H41N7O/c33-24(31-18-13-26-14-19-31)23-21(11-17-32(23)20-8-4-3-5-9-20)28-25-27-12-10-22(29-25)30-15-6-1-2-7-16-30/h10,12,20-21,23,26H,1-9,11,13-19H2,(H,27,28,29)/t21-,23-/m0/s1.
What are the key properties of [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone?
[(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 455.65 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 68918370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).