[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone

C24H27ClN4OS — CID 134273240

IUPAC[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
SMILESCC(C)Cc1nc(N)cc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)n1
InChIInChI=1S/C24H27ClN4OS/c1-15(2)10-23-27-20(13-22(26)28-23)21-12-17(14-31-21)18-7-6-16(11-19(18)25)24(30)29-8-4-3-5-9-29/h6-7,11-15H,3-5,8-10H2,1-2H3,(H2,26,27,28)
InChIKeyNKJNIXXRANDLBL-UHFFFAOYSA-N
MW455.03 g/mol
LogP5.93
Rot. Bonds5

About [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone

[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone (PubChem CID 134273240) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
PubChem CID134273240
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC Name[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
SMILESCC(C)Cc1nc(N)cc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)n1
InChIInChI=1S/C24H27ClN4OS/c1-15(2)10-23-27-20(13-22(26)28-23)21-12-17(14-31-21)18-7-6-16(11-19(18)25)24(30)29-8-4-3-5-9-29/h6-7,11-15H,3-5,8-10H2,1-2H3,(H2,26,27,28)
InChIKeyNKJNIXXRANDLBL-UHFFFAOYSA-N
XLogP5.93
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.03
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273246
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
[4-[5-(1-benzothiophen-3-yl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273296
[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone
CID 134273225
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1H-imidazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 134263527
[(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
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
[3-fluoro-4-[5-(2-propyl-4-pyridinyl)thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273313
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352

Frequently Asked Questions

What is the IUPAC name of [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone (CID 134273240) is [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone is CC(C)Cc1nc(N)cc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)n1.
What is the InChIKey of [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The InChIKey is NKJNIXXRANDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-15(2)10-23-27-20(13-22(26)28-23)21-12-17(14-31-21)18-7-6-16(11-19(18)25)24(30)29-8-4-3-5-9-29/h6-7,11-15H,3-5,8-10H2,1-2H3,(H2,26,27,28).
What are the key properties of [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone has a molecular weight of 455.03 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134273240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).