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

C27H37FN6O — CID 66903143

IUPAC[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C27H37FN6O/c28-22-8-5-7-21(19-22)26(35)33-17-11-24(12-18-33)34-16-6-9-23(20-34)30-27-29-13-10-25(31-27)32-14-3-1-2-4-15-32/h5,7-8,10,13,19,23-24H,1-4,6,9,11-12,14-18,20H2,(H,29,30,31)
InChIKeyNRYPNUKHLKPGCO-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.18
Rot. Bonds5

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

[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 66903143) has the molecular formula C27H37FN6O and a molecular weight of 480.63 g/mol. Its IUPAC name is [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID66903143
Molecular FormulaC27H37FN6O
Molecular Weight480.63 g/mol
Exact Mass480.30
IUPAC Name[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C27H37FN6O/c28-22-8-5-7-21(19-22)26(35)33-17-11-24(12-18-33)34-16-6-9-23(20-34)30-27-29-13-10-25(31-27)32-14-3-1-2-4-15-32/h5,7-8,10,13,19,23-24H,1-4,6,9,11-12,14-18,20H2,(H,29,30,31)
InChIKeyNRYPNUKHLKPGCO-UHFFFAOYSA-N
XLogP4.18
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 66904664
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 66904486
4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 66903864
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-[(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]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 66904293
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

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]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone (CID 66903143) is [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)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]-(3-fluorophenyl)methanone?
The InChIKey is NRYPNUKHLKPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O/c28-22-8-5-7-21(19-22)26(35)33-17-11-24(12-18-33)34-16-6-9-23(20-34)30-27-29-13-10-25(31-27)32-14-3-1-2-4-15-32/h5,7-8,10,13,19,23-24H,1-4,6,9,11-12,14-18,20H2,(H,29,30,31).
What are the key properties of [4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 480.63 g/mol, XLogP of 4.18, 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]-(3-fluorophenyl)methanone is sourced from PubChem (CID 66903143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).