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

C27H32F3N9O — CID 155376054

IUPACN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2ccccc2n1-c1nc(-c2c(C(F)(F)F)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C27H32F3N9O/c1-16-15-40-13-12-37(16)22-14-20(34-26(35-22)38-21-7-5-4-6-19(21)33-25(38)31-3)23-17(2)39(18-8-10-32-11-9-18)36-24(23)27(28,29)30/h4-7,14,16,18,32H,8-13,15H2,1-3H3,(H,31,33)/t16-/m1/s1
InChIKeyTULBQCQKMAZHAA-MRXNPFEDSA-N
MW555.61 g/mol
LogP4.20
Rot. Bonds5

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

N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (PubChem CID 155376054) has the molecular formula C27H32F3N9O and a molecular weight of 555.61 g/mol. Its IUPAC name is N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
PubChem CID155376054
Molecular FormulaC27H32F3N9O
Molecular Weight555.61 g/mol
Exact Mass555.27
IUPAC NameN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2ccccc2n1-c1nc(-c2c(C(F)(F)F)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C27H32F3N9O/c1-16-15-40-13-12-37(16)22-14-20(34-26(35-22)38-21-7-5-4-6-19(21)33-25(38)31-3)23-17(2)39(18-8-10-32-11-9-18)36-24(23)27(28,29)30/h4-7,14,16,18,32H,8-13,15H2,1-3H3,(H,31,33)/t16-/m1/s1
InChIKeyTULBQCQKMAZHAA-MRXNPFEDSA-N
XLogP4.20
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The IUPAC name of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (CID 155376054) is N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine.
What is the SMILES notation for N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The canonical SMILES for N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is CNc1nc2ccccc2n1-c1nc(-c2c(C(F)(F)F)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The InChIKey is TULBQCQKMAZHAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32F3N9O/c1-16-15-40-13-12-37(16)22-14-20(34-26(35-22)38-21-7-5-4-6-19(21)33-25(38)31-3)23-17(2)39(18-8-10-32-11-9-18)36-24(23)27(28,29)30/h4-7,14,16,18,32H,8-13,15H2,1-3H3,(H,31,33)/t16-/m1/s1.
What are the key properties of N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine has a molecular weight of 555.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 155376054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).