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

C29H42N6O — CID 66904456

IUPAC1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C29H42N6O/c36-28(21-24-11-4-3-5-12-24)35-20-10-14-26(23-35)34-19-9-6-13-25(22-34)31-29-30-16-15-27(32-29)33-17-7-1-2-8-18-33/h3-5,11-12,15-16,25-26H,1-2,6-10,13-14,17-23H2,(H,30,31,32)
InChIKeyWIHVVKQISPSZCC-UHFFFAOYSA-N
MW490.70 g/mol
LogP4.36
Rot. Bonds6

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

1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 66904456) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID66904456
Molecular FormulaC29H42N6O
Molecular Weight490.70 g/mol
Exact Mass490.34
IUPAC Name1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C29H42N6O/c36-28(21-24-11-4-3-5-12-24)35-20-10-14-26(23-35)34-19-9-6-13-25(22-34)31-29-30-16-15-27(32-29)33-17-7-1-2-8-18-33/h3-5,11-12,15-16,25-26H,1-2,6-10,13-14,17-23H2,(H,30,31,32)
InChIKeyWIHVVKQISPSZCC-UHFFFAOYSA-N
XLogP4.36
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 66903209
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66904735
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 66904286
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 66904486
ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate
CID 66904322
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
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66903895
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
CID 66903733
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone (CID 66904456) is 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is WIHVVKQISPSZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O/c36-28(21-24-11-4-3-5-12-24)35-20-10-14-26(23-35)34-19-9-6-13-25(22-34)31-29-30-16-15-27(32-29)33-17-7-1-2-8-18-33/h3-5,11-12,15-16,25-26H,1-2,6-10,13-14,17-23H2,(H,30,31,32).
What are the key properties of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone?
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 490.70 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 66904456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).