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

C28H47N7O — CID 68915397

IUPACN-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1
InChIInChI=1S/C28H47N7O/c36-27(20-22-10-14-29-15-11-22)31-21-25-24(13-19-35(25)23-8-4-3-5-9-23)32-28-30-16-12-26(33-28)34-17-6-1-2-7-18-34/h12,16,22-25,29H,1-11,13-15,17-21H2,(H,31,36)(H,30,32,33)/t24-,25+/m0/s1
InChIKeyRJQRRBLCRYSDCL-LOSJGSFVSA-N
MW497.73 g/mol
LogP3.55
Rot. Bonds8

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

N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide (PubChem CID 68915397) has the molecular formula C28H47N7O and a molecular weight of 497.73 g/mol. Its IUPAC name is N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide
PubChem CID68915397
Molecular FormulaC28H47N7O
Molecular Weight497.73 g/mol
Exact Mass497.38
IUPAC NameN-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1
InChIInChI=1S/C28H47N7O/c36-27(20-22-10-14-29-15-11-22)31-21-25-24(13-19-35(25)23-8-4-3-5-9-23)32-28-30-16-12-26(33-28)34-17-6-1-2-7-18-34/h12,16,22-25,29H,1-11,13-15,17-21H2,(H,31,36)(H,30,32,33)/t24-,25+/m0/s1
InChIKeyRJQRRBLCRYSDCL-LOSJGSFVSA-N
XLogP3.55
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.73
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide (CID 68915397) is N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)NC[C@@H]1[C@@H](Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1.
What is the InChIKey of N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide?
The InChIKey is RJQRRBLCRYSDCL-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H47N7O/c36-27(20-22-10-14-29-15-11-22)31-21-25-24(13-19-35(25)23-8-4-3-5-9-23)32-28-30-16-12-26(33-28)34-17-6-1-2-7-18-34/h12,16,22-25,29H,1-11,13-15,17-21H2,(H,31,36)(H,30,32,33)/t24-,25+/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]-2-piperidin-4-ylacetamide?
N-[[(2R,3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpyrrolidin-2-yl]methyl]-2-piperidin-4-ylacetamide has a molecular weight of 497.73 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 68915397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).