5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine

C28H33F4N9O — CID 155376095

IUPAC5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C28H33F4N9O/c1-16-15-42-10-9-39(16)23-12-21(36-27(37-23)41-22-7-6-19(29)11-20(22)35-26(41)33-3)24-17(2)38-40(25(24)28(30,31)32)14-18-5-4-8-34-13-18/h6-7,11-12,16,18,34H,4-5,8-10,13-15H2,1-3H3,(H,33,35)/t16-,18?/m1/s1
InChIKeyUEDGKAYZYPBHLO-PYUWXLGESA-N
MW587.63 g/mol
LogP4.41
Rot. Bonds6

About 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine

5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (PubChem CID 155376095) has the molecular formula C28H33F4N9O and a molecular weight of 587.63 g/mol. Its IUPAC name is 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
PubChem CID155376095
Molecular FormulaC28H33F4N9O
Molecular Weight587.63 g/mol
Exact Mass587.27
IUPAC Name5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C28H33F4N9O/c1-16-15-42-10-9-39(16)23-12-21(36-27(37-23)41-22-7-6-19(29)11-20(22)35-26(41)33-3)24-17(2)38-40(25(24)28(30,31)32)14-18-5-4-8-34-13-18/h6-7,11-12,16,18,34H,4-5,8-10,13-15H2,1-3H3,(H,33,35)/t16-,18?/m1/s1
InChIKeyUEDGKAYZYPBHLO-PYUWXLGESA-N
XLogP4.41
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The IUPAC name of 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (CID 155376095) is 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine.
What is the SMILES notation for 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The canonical SMILES for 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The InChIKey is UEDGKAYZYPBHLO-PYUWXLGESA-N. The full InChI is InChI=1S/C28H33F4N9O/c1-16-15-42-10-9-39(16)23-12-21(36-27(37-23)41-22-7-6-19(29)11-20(22)35-26(41)33-3)24-17(2)38-40(25(24)28(30,31)32)14-18-5-4-8-34-13-18/h6-7,11-12,16,18,34H,4-5,8-10,13-15H2,1-3H3,(H,33,35)/t16-,18?/m1/s1.
What are the key properties of 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine has a molecular weight of 587.63 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 155376095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).