4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid

C22H35N5O2 — CID 66902969

IUPAC4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H35N5O2/c28-21(29)17-7-9-19(10-8-17)27-15-5-6-18(16-27)24-22-23-12-11-20(25-22)26-13-3-1-2-4-14-26/h11-12,17-19H,1-10,13-16H2,(H,28,29)(H,23,24,25)/t17?,18-,19?/m0/s1
InChIKeyVCDPMJJRZVNKOY-XBMUEBEBSA-N
MW401.56 g/mol
LogP3.38
Rot. Bonds5

About 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid

4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66902969) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID66902969
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H35N5O2/c28-21(29)17-7-9-19(10-8-17)27-15-5-6-18(16-27)24-22-23-12-11-20(25-22)26-13-3-1-2-4-14-26/h11-12,17-19H,1-10,13-16H2,(H,28,29)(H,23,24,25)/t17?,18-,19?/m0/s1
InChIKeyVCDPMJJRZVNKOY-XBMUEBEBSA-N
XLogP3.38
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid (CID 66902969) is 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VCDPMJJRZVNKOY-XBMUEBEBSA-N. The full InChI is InChI=1S/C22H35N5O2/c28-21(29)17-7-9-19(10-8-17)27-15-5-6-18(16-27)24-22-23-12-11-20(25-22)26-13-3-1-2-4-14-26/h11-12,17-19H,1-10,13-16H2,(H,28,29)(H,23,24,25)/t17?,18-,19?/m0/s1.
What are the key properties of 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid?
4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 401.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66902969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).