N-ethyl-5-fluoro-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

C28H33F4N9O — CID 155376114

IUPACN-ethyl-5-fluoro-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
SMILESCCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C28H33F4N9O/c1-4-34-26-35-20-13-18(29)5-6-22(20)40(26)27-36-21(14-23(37-27)39-11-12-42-15-16(39)2)24-17(3)38-41(25(24)28(30,31)32)19-7-9-33-10-8-19/h5-6,13-14,16,19,33H,4,7-12,15H2,1-3H3,(H,34,35)/t16-/m1/s1
InChIKeyDNMNRNZQFFVONU-MRXNPFEDSA-N
MW587.63 g/mol
LogP4.73
Rot. Bonds6

About N-ethyl-5-fluoro-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

N-ethyl-5-fluoro-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 155376114) has the molecular formula C28H33F4N9O and a molecular weight of 587.63 g/mol. Its IUPAC name is N-ethyl-5-fluoro-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 NameN-ethyl-5-fluoro-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 CID155376114
Molecular FormulaC28H33F4N9O
Molecular Weight587.63 g/mol
Exact Mass587.27
IUPAC NameN-ethyl-5-fluoro-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
SMILESCCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C28H33F4N9O/c1-4-34-26-35-20-13-18(29)5-6-22(20)40(26)27-36-21(14-23(37-27)39-11-12-42-15-16(39)2)24-17(3)38-41(25(24)28(30,31)32)19-7-9-33-10-8-19/h5-6,13-14,16,19,33H,4,7-12,15H2,1-3H3,(H,34,35)/t16-/m1/s1
InChIKeyDNMNRNZQFFVONU-MRXNPFEDSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-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 N-ethyl-5-fluoro-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 155376114) is N-ethyl-5-fluoro-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 N-ethyl-5-fluoro-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 N-ethyl-5-fluoro-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 CCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of N-ethyl-5-fluoro-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 DNMNRNZQFFVONU-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H33F4N9O/c1-4-34-26-35-20-13-18(29)5-6-22(20)40(26)27-36-21(14-23(37-27)39-11-12-42-15-16(39)2)24-17(3)38-41(25(24)28(30,31)32)19-7-9-33-10-8-19/h5-6,13-14,16,19,33H,4,7-12,15H2,1-3H3,(H,34,35)/t16-/m1/s1.
What are the key properties of N-ethyl-5-fluoro-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?
N-ethyl-5-fluoro-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 587.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-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 155376114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).