4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine

C22H29FN6O2S — CID 155903590

IUPAC4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3ccnc(NC4CCN(S(C)(=O)=O)C[C@@H]4C)n3)cc2n1C(C)C
InChIInChI=1S/C22H29FN6O2S/c1-13(2)29-15(4)25-21-17(23)10-16(11-20(21)29)19-6-8-24-22(27-19)26-18-7-9-28(12-14(18)3)32(5,30)31/h6,8,10-11,13-14,18H,7,9,12H2,1-5H3,(H,24,26,27)/t14-,18?/m0/s1
InChIKeyMPLPPYGESJCOCS-PIVQAISJSA-N
MW460.58 g/mol
LogP3.60
Rot. Bonds5

About 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine

4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 155903590) has the molecular formula C22H29FN6O2S and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID155903590
Molecular FormulaC22H29FN6O2S
Molecular Weight460.58 g/mol
Exact Mass460.21
IUPAC Name4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3ccnc(NC4CCN(S(C)(=O)=O)C[C@@H]4C)n3)cc2n1C(C)C
InChIInChI=1S/C22H29FN6O2S/c1-13(2)29-15(4)25-21-17(23)10-16(11-20(21)29)19-6-8-24-22(27-19)26-18-7-9-28(12-14(18)3)32(5,30)31/h6,8,10-11,13-14,18H,7,9,12H2,1-5H3,(H,24,26,27)/t14-,18?/m0/s1
InChIKeyMPLPPYGESJCOCS-PIVQAISJSA-N
XLogP3.60
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]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 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 155903590) is 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3ccnc(NC4CCN(S(C)(=O)=O)C[C@@H]4C)n3)cc2n1C(C)C.
What is the InChIKey of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is MPLPPYGESJCOCS-PIVQAISJSA-N. The full InChI is InChI=1S/C22H29FN6O2S/c1-13(2)29-15(4)25-21-17(23)10-16(11-20(21)29)19-6-8-24-22(27-19)26-18-7-9-28(12-14(18)3)32(5,30)31/h6,8,10-11,13-14,18H,7,9,12H2,1-5H3,(H,24,26,27)/t14-,18?/m0/s1.
What are the key properties of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine?
4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 460.58 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).