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

C22H37Cl2N5O2 — CID 66902968

IUPAC4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H35N5O2.2ClH/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);2*1H/t17?,18-,19?;;/m0../s1
InChIKeyFHTNDWRYDJOPTL-BPNXFLFVSA-N
MW474.48 g/mol
LogP4.22
Rot. Bonds5

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

4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 66902968) has the molecular formula C22H37Cl2N5O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID66902968
Molecular FormulaC22H37Cl2N5O2
Molecular Weight474.48 g/mol
Exact Mass473.23
IUPAC Name4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H35N5O2.2ClH/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);2*1H/t17?,18-,19?;;/m0../s1
InChIKeyFHTNDWRYDJOPTL-BPNXFLFVSA-N
XLogP4.22
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.22
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;dihydrochloride?
The IUPAC name of 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride (CID 66902968) is 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is FHTNDWRYDJOPTL-BPNXFLFVSA-N. The full InChI is InChI=1S/C22H35N5O2.2ClH/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);2*1H/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;dihydrochloride?
4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 474.48 g/mol, XLogP of 4.22, 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;dihydrochloride is sourced from PubChem (CID 66902968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).