[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone

C27H33ClN4OS — CID 134273246

IUPAC[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
SMILESCCCCN(CCC)c1nccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)n1
InChIInChI=1S/C27H33ClN4OS/c1-3-5-14-32(13-4-2)27-29-12-11-24(30-27)25-18-21(19-34-25)22-10-9-20(17-23(22)28)26(33)31-15-7-6-8-16-31/h9-12,17-19H,3-8,13-16H2,1-2H3
InChIKeyTXKINZXRLJGLGH-UHFFFAOYSA-N
MW497.11 g/mol
LogP7.17
Rot. Bonds9

About [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone

[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone (PubChem CID 134273246) has the molecular formula C27H33ClN4OS and a molecular weight of 497.11 g/mol. Its IUPAC name is [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
PubChem CID134273246
Molecular FormulaC27H33ClN4OS
Molecular Weight497.11 g/mol
Exact Mass496.21
IUPAC Name[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
SMILESCCCCN(CCC)c1nccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)n1
InChIInChI=1S/C27H33ClN4OS/c1-3-5-14-32(13-4-2)27-29-12-11-24(30-27)25-18-21(19-34-25)22-10-9-20(17-23(22)28)26(33)31-15-7-6-8-16-31/h9-12,17-19H,3-8,13-16H2,1-2H3
InChIKeyTXKINZXRLJGLGH-UHFFFAOYSA-N
XLogP7.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.11
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273240
[4-[5-(1-benzothiophen-3-yl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273296
[3-fluoro-4-[5-(2-propyl-4-pyridinyl)thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273313
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[2-(dipropylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298477
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone
CID 134273225
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone (CID 134273246) is [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone is CCCCN(CCC)c1nccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)n1.
What is the InChIKey of [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The InChIKey is TXKINZXRLJGLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4OS/c1-3-5-14-32(13-4-2)27-29-12-11-24(30-27)25-18-21(19-34-25)22-10-9-20(17-23(22)28)26(33)31-15-7-6-8-16-31/h9-12,17-19H,3-8,13-16H2,1-2H3.
What are the key properties of [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone has a molecular weight of 497.11 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134273246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).