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

C27H37ClN6O — CID 66904286

IUPAC[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C27H37ClN6O/c28-24-12-4-3-11-23(24)26(35)34-18-8-10-22(20-34)33-17-7-9-21(19-33)30-27-29-14-13-25(31-27)32-15-5-1-2-6-16-32/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,29,30,31)
InChIKeyVJUWWPRHBQQPCP-UHFFFAOYSA-N
MW497.09 g/mol
LogP4.69
Rot. Bonds5

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

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 66904286) has the molecular formula C27H37ClN6O and a molecular weight of 497.09 g/mol. Its IUPAC name is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
PubChem CID66904286
Molecular FormulaC27H37ClN6O
Molecular Weight497.09 g/mol
Exact Mass496.27
IUPAC Name[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C27H37ClN6O/c28-24-12-4-3-11-23(24)26(35)34-18-8-10-22(20-34)33-17-7-9-21(19-33)30-27-29-14-13-25(31-27)32-15-5-1-2-6-16-32/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,29,30,31)
InChIKeyVJUWWPRHBQQPCP-UHFFFAOYSA-N
XLogP4.69
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.09
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66903895
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
CID 66904456
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 66903151
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 66903711
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
ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate
CID 66904322
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
CID 66903312
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 66903209

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone (CID 66904286) is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is VJUWWPRHBQQPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O/c28-24-12-4-3-11-23(24)26(35)34-18-8-10-22(20-34)33-17-7-9-21(19-33)30-27-29-14-13-25(31-27)32-15-5-1-2-6-16-32/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,29,30,31).
What are the key properties of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone?
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 497.09 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 66904286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).