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

C28H34F3N9O — CID 155376100

IUPACN-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
SMILESCNc1nc2ccccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C28H34F3N9O/c1-17-16-41-12-11-38(17)23-13-21(35-27(36-23)40-22-9-5-4-8-20(22)34-26(40)32-3)24-18(2)37-39(25(24)28(29,30)31)15-19-7-6-10-33-14-19/h4-5,8-9,13,17,19,33H,6-7,10-12,14-16H2,1-3H3,(H,32,34)/t17-,19?/m1/s1
InChIKeyZRPDWAQCSRGOQG-DUSLRRAJSA-N
MW569.64 g/mol
LogP4.27
Rot. Bonds6

About 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

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 155376100) has the molecular formula C28H34F3N9O and a molecular weight of 569.64 g/mol. Its IUPAC name is 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 NameN-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 CID155376100
Molecular FormulaC28H34F3N9O
Molecular Weight569.64 g/mol
Exact Mass569.28
IUPAC NameN-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
SMILESCNc1nc2ccccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C28H34F3N9O/c1-17-16-41-12-11-38(17)23-13-21(35-27(36-23)40-22-9-5-4-8-20(22)34-26(40)32-3)24-18(2)37-39(25(24)28(29,30)31)15-19-7-6-10-33-14-19/h4-5,8-9,13,17,19,33H,6-7,10-12,14-16H2,1-3H3,(H,32,34)/t17-,19?/m1/s1
InChIKeyZRPDWAQCSRGOQG-DUSLRRAJSA-N
XLogP4.27
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.27
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-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine?
The IUPAC name of 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 155376100) is 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 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 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 CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 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 ZRPDWAQCSRGOQG-DUSLRRAJSA-N. The full InChI is InChI=1S/C28H34F3N9O/c1-17-16-41-12-11-38(17)23-13-21(35-27(36-23)40-22-9-5-4-8-20(22)34-26(40)32-3)24-18(2)37-39(25(24)28(29,30)31)15-19-7-6-10-33-14-19/h4-5,8-9,13,17,19,33H,6-7,10-12,14-16H2,1-3H3,(H,32,34)/t17-,19?/m1/s1.
What are the key properties of 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?
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 569.64 g/mol, XLogP of 4.27, 6 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-[3-methyl-1-(piperidin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 155376100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).