[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone

C24H38N6O — CID 66903611

IUPAC[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C24H38N6O/c31-23(19-7-8-19)29-16-10-21(11-17-29)30-15-5-6-20(18-30)26-24-25-12-9-22(27-24)28-13-3-1-2-4-14-28/h9,12,19-21H,1-8,10-11,13-18H2,(H,25,26,27)
InChIKeyOBPMURAWWOJOEQ-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.13
Rot. Bonds5

About [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone

[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 66903611) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID66903611
Molecular FormulaC24H38N6O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C24H38N6O/c31-23(19-7-8-19)29-16-10-21(11-17-29)30-15-5-6-20(18-30)26-24-25-12-9-22(27-24)28-13-3-1-2-4-14-28/h9,12,19-21H,1-8,10-11,13-18H2,(H,25,26,27)
InChIKeyOBPMURAWWOJOEQ-UHFFFAOYSA-N
XLogP3.13
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 66904664
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
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 66904486
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 66903475
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66904690
4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 66904293
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]pentan-1-one
CID 66903713
N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
CID 66904457

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone (CID 66903611) is [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is OBPMURAWWOJOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O/c31-23(19-7-8-19)29-16-10-21(11-17-29)30-15-5-6-20(18-30)26-24-25-12-9-22(27-24)28-13-3-1-2-4-14-28/h9,12,19-21H,1-8,10-11,13-18H2,(H,25,26,27).
What are the key properties of [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone?
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 426.61 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66903611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).