N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide

C32H48N8O — CID 68914167

IUPACN-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide
SMILESO=C(NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C32H48N8O/c41-31(25-10-12-26(13-11-25)38-22-17-33-18-23-38)35-24-29-28(15-21-40(29)27-8-4-3-5-9-27)36-32-34-16-14-30(37-32)39-19-6-1-2-7-20-39/h10-14,16,27-29,33H,1-9,15,17-24H2,(H,35,41)(H,34,36,37)/t28-,29+/m0/s1
InChIKeyZUFJTJWAQYWVBU-URLMMPGGSA-N
MW560.79 g/mol
LogP3.88
Rot. Bonds8

About N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide

N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide (PubChem CID 68914167) has the molecular formula C32H48N8O and a molecular weight of 560.79 g/mol. Its IUPAC name is N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide
PubChem CID68914167
Molecular FormulaC32H48N8O
Molecular Weight560.79 g/mol
Exact Mass560.40
IUPAC NameN-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide
SMILESO=C(NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C32H48N8O/c41-31(25-10-12-26(13-11-25)38-22-17-33-18-23-38)35-24-29-28(15-21-40(29)27-8-4-3-5-9-27)36-32-34-16-14-30(37-32)39-19-6-1-2-7-20-39/h10-14,16,27-29,33H,1-9,15,17-24H2,(H,35,41)(H,34,36,37)/t28-,29+/m0/s1
InChIKeyZUFJTJWAQYWVBU-URLMMPGGSA-N
XLogP3.88
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide (CID 68914167) is N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide is O=C(NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide?
The InChIKey is ZUFJTJWAQYWVBU-URLMMPGGSA-N. The full InChI is InChI=1S/C32H48N8O/c41-31(25-10-12-26(13-11-25)38-22-17-33-18-23-38)35-24-29-28(15-21-40(29)27-8-4-3-5-9-27)36-32-34-16-14-30(37-32)39-19-6-1-2-7-20-39/h10-14,16,27-29,33H,1-9,15,17-24H2,(H,35,41)(H,34,36,37)/t28-,29+/m0/s1.
What are the key properties of N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide?
N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide has a molecular weight of 560.79 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 68914167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).