N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C30H38F3N11O2S — CID 155765394

IUPACN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1
InChIInChI=1S/C30H38F3N11O2S/c1-20-15-43(47(45,46)27-18-41(4)19-35-27)8-7-25(20)38-29-34-14-24(30(31,32)33)28(39-29)22-13-36-44(16-22)26-6-5-23(37-21(26)2)17-42-11-9-40(3)10-12-42/h5-6,13-14,16,18-20,25H,7-12,15,17H2,1-4H3,(H,34,38,39)/t20-,25+/m1/s1
InChIKeyDFDALYRNKYCAPF-NLFFAJNJSA-N
MW673.77 g/mol
LogP3.04
Rot. Bonds8

About N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155765394) has the molecular formula C30H38F3N11O2S and a molecular weight of 673.77 g/mol. Its IUPAC name is N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155765394
Molecular FormulaC30H38F3N11O2S
Molecular Weight673.77 g/mol
Exact Mass673.29
IUPAC NameN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1
InChIInChI=1S/C30H38F3N11O2S/c1-20-15-43(47(45,46)27-18-41(4)19-35-27)8-7-25(20)38-29-34-14-24(30(31,32)33)28(39-29)22-13-36-44(16-22)26-6-5-23(37-21(26)2)17-42-11-9-40(3)10-12-42/h5-6,13-14,16,18-20,25H,7-12,15,17H2,1-4H3,(H,34,38,39)/t20-,25+/m1/s1
InChIKeyDFDALYRNKYCAPF-NLFFAJNJSA-N
XLogP3.04
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine 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 N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155765394) is N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DFDALYRNKYCAPF-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H38F3N11O2S/c1-20-15-43(47(45,46)27-18-41(4)19-35-27)8-7-25(20)38-29-34-14-24(30(31,32)33)28(39-29)22-13-36-44(16-22)26-6-5-23(37-21(26)2)17-42-11-9-40(3)10-12-42/h5-6,13-14,16,18-20,25H,7-12,15,17H2,1-4H3,(H,34,38,39)/t20-,25+/m1/s1.
What are the key properties of N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 673.77 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155765394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).