(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one

C36H35F4N7O2 — CID 135181627

IUPAC(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one
SMILESCc1ccc([C@H]2N=C(N)N(Cc3ccc(C(C)(F)F)c(C(=O)N4Cc5cnc(-c6cccnc6)nc5C4)c3)C2=O)c(C(C)CC(C)(F)F)c1
InChIInChI=1S/C36H35F4N7O2/c1-20-7-9-25(26(12-20)21(2)14-35(3,37)38)30-33(49)47(34(41)45-30)17-22-8-10-28(36(4,39)40)27(13-22)32(48)46-18-24-16-43-31(44-29(24)19-46)23-6-5-11-42-15-23/h5-13,15-16,21,30H,14,17-19H2,1-4H3,(H2,41,45)/t21?,30-/m1/s1
InChIKeyXVRXVNIGEFQEBU-OOWVFKJZSA-N
MW673.72 g/mol
LogP6.66
Rot. Bonds9

About (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one

(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one (PubChem CID 135181627) has the molecular formula C36H35F4N7O2 and a molecular weight of 673.72 g/mol. Its IUPAC name is (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one.

Molecular Properties

Compound Name(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one
PubChem CID135181627
Molecular FormulaC36H35F4N7O2
Molecular Weight673.72 g/mol
Exact Mass673.28
IUPAC Name(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one
SMILESCc1ccc([C@H]2N=C(N)N(Cc3ccc(C(C)(F)F)c(C(=O)N4Cc5cnc(-c6cccnc6)nc5C4)c3)C2=O)c(C(C)CC(C)(F)F)c1
InChIInChI=1S/C36H35F4N7O2/c1-20-7-9-25(26(12-20)21(2)14-35(3,37)38)30-33(49)47(34(41)45-30)17-22-8-10-28(36(4,39)40)27(13-22)32(48)46-18-24-16-43-31(44-29(24)19-46)23-6-5-11-42-15-23/h5-13,15-16,21,30H,14,17-19H2,1-4H3,(H2,41,45)/t21?,30-/m1/s1
InChIKeyXVRXVNIGEFQEBU-OOWVFKJZSA-N
XLogP6.66
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one?
The IUPAC name of (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one (CID 135181627) is (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one.
What is the SMILES notation for (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one?
The canonical SMILES for (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one is Cc1ccc([C@H]2N=C(N)N(Cc3ccc(C(C)(F)F)c(C(=O)N4Cc5cnc(-c6cccnc6)nc5C4)c3)C2=O)c(C(C)CC(C)(F)F)c1.
What is the InChIKey of (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one?
The InChIKey is XVRXVNIGEFQEBU-OOWVFKJZSA-N. The full InChI is InChI=1S/C36H35F4N7O2/c1-20-7-9-25(26(12-20)21(2)14-35(3,37)38)30-33(49)47(34(41)45-30)17-22-8-10-28(36(4,39)40)27(13-22)32(48)46-18-24-16-43-31(44-29(24)19-46)23-6-5-11-42-15-23/h5-13,15-16,21,30H,14,17-19H2,1-4H3,(H2,41,45)/t21?,30-/m1/s1.
What are the key properties of (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one?
(4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one has a molecular weight of 673.72 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-[[4-(1,1-difluoroethyl)-3-(2-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]methyl]-4-[2-(4,4-difluoropentan-2-yl)-4-methylphenyl]-4H-imidazol-5-one is sourced from PubChem (CID 135181627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).