N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

C31H53N7O2 — CID 150641866

IUPACN-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCO)CC[C@H]1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1
InChIInChI=1S/C31H53N7O2/c39-24-23-37(30(40)25-12-16-32-17-13-25)22-15-28-27(11-8-21-38(28)26-9-4-3-5-10-26)34-31-33-18-14-29(35-31)36-19-6-1-2-7-20-36/h14,18,25-28,32,39H,1-13,15-17,19-24H2,(H,33,34,35)/t27?,28-/m0/s1
InChIKeyJABUACRJVFRTHC-CPRJBALCSA-N
MW555.81 g/mol
LogP3.65
Rot. Bonds10

About N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide (PubChem CID 150641866) has the molecular formula C31H53N7O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
PubChem CID150641866
Molecular FormulaC31H53N7O2
Molecular Weight555.81 g/mol
Exact Mass555.43
IUPAC NameN-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCO)CC[C@H]1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1
InChIInChI=1S/C31H53N7O2/c39-24-23-37(30(40)25-12-16-32-17-13-25)22-15-28-27(11-8-21-38(28)26-9-4-3-5-10-26)34-31-33-18-14-29(35-31)36-19-6-1-2-7-20-36/h14,18,25-28,32,39H,1-13,15-17,19-24H2,(H,33,34,35)/t27?,28-/m0/s1
InChIKeyJABUACRJVFRTHC-CPRJBALCSA-N
XLogP3.65
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.81
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
The IUPAC name of 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) is N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide is O=C(C1CCNCC1)N(CCO)CC[C@H]1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1.
What is the InChIKey of N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
The InChIKey is JABUACRJVFRTHC-CPRJBALCSA-N. The full InChI is InChI=1S/C31H53N7O2/c39-24-23-37(30(40)25-12-16-32-17-13-25)22-15-28-27(11-8-21-38(28)26-9-4-3-5-10-26)34-31-33-18-14-29(35-31)36-19-6-1-2-7-20-36/h14,18,25-28,32,39H,1-13,15-17,19-24H2,(H,33,34,35)/t27?,28-/m0/s1.
What are the key properties of N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide?
N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide has a molecular weight of 555.81 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 150641866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).