[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone

C28H45N5O — CID 66904075

IUPAC[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C28H45N5O/c34-27(22-9-4-3-5-10-22)23-12-14-25(15-13-23)33-20-8-11-24(21-33)30-28-29-17-16-26(31-28)32-18-6-1-2-7-19-32/h16-17,22-25H,1-15,18-21H2,(H,29,30,31)/t23?,24-,25?/m0/s1
InChIKeyJTFAYJOIMGIRAR-BQCMWAFGSA-N
MW467.70 g/mol
LogP5.44
Rot. Bonds6

About [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone

[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone (PubChem CID 66904075) has the molecular formula C28H45N5O and a molecular weight of 467.70 g/mol. Its IUPAC name is [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
PubChem CID66904075
Molecular FormulaC28H45N5O
Molecular Weight467.70 g/mol
Exact Mass467.36
IUPAC Name[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)C1CCC(N2CCC[C@H](Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C28H45N5O/c34-27(22-9-4-3-5-10-22)23-12-14-25(15-13-23)33-20-8-11-24(21-33)30-28-29-17-16-26(31-28)32-18-6-1-2-7-19-32/h16-17,22-25H,1-15,18-21H2,(H,29,30,31)/t23?,24-,25?/m0/s1
InChIKeyJTFAYJOIMGIRAR-BQCMWAFGSA-N
XLogP5.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone with MolForge

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Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
CID 66904457
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 10428560
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 66904664
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66904690
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]pentan-1-one
CID 66903713
4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904297

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone?
The IUPAC name of [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone (CID 66904075) is [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone.
What is the SMILES notation for [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone?
The canonical SMILES for [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone is O=C(C1CCCCC1)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]cyclohexyl]-cyclohexylmethanone?
The InChIKey is JTFAYJOIMGIRAR-BQCMWAFGSA-N. The full InChI is InChI=1S/C28H45N5O/c34-27(22-9-4-3-5-10-22)23-12-14-25(15-13-23)33-20-8-11-24(21-33)30-28-29-17-16-26(31-28)32-18-6-1-2-7-19-32/h16-17,22-25H,1-15,18-21H2,(H,29,30,31)/t23?,24-,25?/m0/s1.
What are the key properties of [4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone?
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone has a molecular weight of 467.70 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 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]cyclohexyl]-cyclohexylmethanone is sourced from PubChem (CID 66904075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).