4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

C30H40N6O2S — CID 57395818

IUPAC4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCc1ccncc1CN(c1ccc(S(C)=O)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)ncnc2C)CC1
InChIInChI=1S/C30H40N6O2S/c1-21-10-14-31-18-25(21)19-36(26-6-8-28(9-7-26)39(5)38)27-12-16-35(17-13-27)22(2)11-15-32-30(37)29-23(3)33-20-34-24(29)4/h6-10,14,18,20,22,27H,11-13,15-17,19H2,1-5H3,(H,32,37)/t22-,39?/m1/s1
InChIKeyCXDATJCGJCBTES-DJHKVZLPSA-N
MW548.76 g/mol
LogP4.21
Rot. Bonds10

About 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (PubChem CID 57395818) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
PubChem CID57395818
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Name4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCc1ccncc1CN(c1ccc(S(C)=O)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)ncnc2C)CC1
InChIInChI=1S/C30H40N6O2S/c1-21-10-14-31-18-25(21)19-36(26-6-8-28(9-7-26)39(5)38)27-12-16-35(17-13-27)22(2)11-15-32-30(37)29-23(3)33-20-34-24(29)4/h6-10,14,18,20,22,27H,11-13,15-17,19H2,1-5H3,(H,32,37)/t22-,39?/m1/s1
InChIKeyCXDATJCGJCBTES-DJHKVZLPSA-N
XLogP4.21
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (CID 57395818) is 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is Cc1ccncc1CN(c1ccc(S(C)=O)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)ncnc2C)CC1.
What is the InChIKey of 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The InChIKey is CXDATJCGJCBTES-DJHKVZLPSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-21-10-14-31-18-25(21)19-36(26-6-8-28(9-7-26)39(5)38)27-12-16-35(17-13-27)22(2)11-15-32-30(37)29-23(3)33-20-34-24(29)4/h6-10,14,18,20,22,27H,11-13,15-17,19H2,1-5H3,(H,32,37)/t22-,39?/m1/s1.
What are the key properties of 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide has a molecular weight of 548.76 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-methylsulfinylanilino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57395818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).