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

C27H31F4N9O — CID 155376057

IUPAC5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C27H31F4N9O/c1-15-14-41-11-10-38(15)22-13-20(23-16(2)37-40(24(23)27(29,30)31)18-6-8-33-9-7-18)35-26(36-22)39-21-5-4-17(28)12-19(21)34-25(39)32-3/h4-5,12-13,15,18,33H,6-11,14H2,1-3H3,(H,32,34)/t15-/m1/s1
InChIKeyLSOIGYXPCUSPPR-OAHLLOKOSA-N
MW573.60 g/mol
LogP4.34
Rot. Bonds5

About 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (PubChem CID 155376057) has the molecular formula C27H31F4N9O and a molecular weight of 573.60 g/mol. Its IUPAC name is 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
PubChem CID155376057
Molecular FormulaC27H31F4N9O
Molecular Weight573.60 g/mol
Exact Mass573.26
IUPAC Name5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C27H31F4N9O/c1-15-14-41-11-10-38(15)22-13-20(23-16(2)37-40(24(23)27(29,30)31)18-6-8-33-9-7-18)35-26(36-22)39-21-5-4-17(28)12-19(21)34-25(39)32-3/h4-5,12-13,15,18,33H,6-11,14H2,1-3H3,(H,32,34)/t15-/m1/s1
InChIKeyLSOIGYXPCUSPPR-OAHLLOKOSA-N
XLogP4.34
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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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-4-yl-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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (CID 155376057) is 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-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-4-yl-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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The InChIKey is LSOIGYXPCUSPPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H31F4N9O/c1-15-14-41-11-10-38(15)22-13-20(23-16(2)37-40(24(23)27(29,30)31)18-6-8-33-9-7-18)35-26(36-22)39-21-5-4-17(28)12-19(21)34-25(39)32-3/h4-5,12-13,15,18,33H,6-11,14H2,1-3H3,(H,32,34)/t15-/m1/s1.
What are the key properties of 5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine has a molecular weight of 573.60 g/mol, XLogP of 4.34, 5 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-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 155376057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).