(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

C28H29ClF3N7O — CID 59122243

IUPAC(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESCC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29ClF3N7O/c1-18(2)12-23(26(40)34-15-19-6-8-21(9-7-19)28(30,31)32)36-24-14-25(39-11-10-33-17-39)38-27(37-24)35-16-20-4-3-5-22(29)13-20/h3-11,13-14,17-18,23H,12,15-16H2,1-2H3,(H,34,40)(H2,35,36,37,38)/t23-/m1/s1
InChIKeyILDLGSNHXUKXHP-HSZRJFAPSA-N
MW572.04 g/mol
LogP6.09
Rot. Bonds11

About (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 59122243) has the molecular formula C28H29ClF3N7O and a molecular weight of 572.04 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID59122243
Molecular FormulaC28H29ClF3N7O
Molecular Weight572.04 g/mol
Exact Mass571.21
IUPAC Name(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESCC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29ClF3N7O/c1-18(2)12-23(26(40)34-15-19-6-8-21(9-7-19)28(30,31)32)36-24-14-25(39-11-10-33-17-39)38-27(37-24)35-16-20-4-3-5-22(29)13-20/h3-11,13-14,17-18,23H,12,15-16H2,1-2H3,(H,34,40)(H2,35,36,37,38)/t23-/m1/s1
InChIKeyILDLGSNHXUKXHP-HSZRJFAPSA-N
XLogP6.09
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.04
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (CID 59122243) is (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is ILDLGSNHXUKXHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29ClF3N7O/c1-18(2)12-23(26(40)34-15-19-6-8-21(9-7-19)28(30,31)32)36-24-14-25(39-11-10-33-17-39)38-27(37-24)35-16-20-4-3-5-22(29)13-20/h3-11,13-14,17-18,23H,12,15-16H2,1-2H3,(H,34,40)(H2,35,36,37,38)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 572.04 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 59122243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).