2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

C28H41ClN6O2S — CID 15941801

IUPAC2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C28H41ClN6O2S/c1-19(9-13-30-26(36)25-20(2)31-27(29)32-21(25)3)34-14-10-24(11-15-34)35(17-22-12-16-38-18-22)28(37)33-23-7-5-4-6-8-23/h12,16,18-19,23-24H,4-11,13-15,17H2,1-3H3,(H,30,36)(H,33,37)
InChIKeyLBSJEZLDPILXHT-UHFFFAOYSA-N
MW561.20 g/mol
LogP5.33
Rot. Bonds9

About 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 15941801) has the molecular formula C28H41ClN6O2S and a molecular weight of 561.20 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID15941801
Molecular FormulaC28H41ClN6O2S
Molecular Weight561.20 g/mol
Exact Mass560.27
IUPAC Name2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C28H41ClN6O2S/c1-19(9-13-30-26(36)25-20(2)31-27(29)32-21(25)3)34-14-10-24(11-15-34)35(17-22-12-16-38-18-22)28(37)33-23-7-5-4-6-8-23/h12,16,18-19,23-24H,4-11,13-15,17H2,1-3H3,(H,30,36)(H,33,37)
InChIKeyLBSJEZLDPILXHT-UHFFFAOYSA-N
XLogP5.33
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.20
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 15941801) is 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1nc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCCCC2)CC1.
What is the InChIKey of 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is LBSJEZLDPILXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN6O2S/c1-19(9-13-30-26(36)25-20(2)31-27(29)32-21(25)3)34-14-10-24(11-15-34)35(17-22-12-16-38-18-22)28(37)33-23-7-5-4-6-8-23/h12,16,18-19,23-24H,4-11,13-15,17H2,1-3H3,(H,30,36)(H,33,37).
What are the key properties of 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 561.20 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 15941801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).