9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C105H101N19O6S4 — CID 160768704

IUPAC9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncsc3CO)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ncsc3CO)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)c(C)s1.Cc1scnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C27H27N5OS.C26H25N5O2S.C26H25N5OS.C26H24N4O2S/c1-16(2)21-8-6-7-9-22(21)25-28-14-23-26(30-25)32(27(33)31(23)5)15-19-10-12-20(13-11-19)24-17(3)34-18(4)29-24;1-16(2)19-6-4-5-7-20(19)24-27-12-21-25(29-24)31(26(33)30(21)3)13-17-8-10-18(11-9-17)23-22(14-32)34-15-28-23;1-16(2)20-7-5-6-8-21(20)24-27-13-22-25(29-24)31(26(32)30(22)4)14-18-9-11-19(12-10-18)23-17(3)33-15-28-23;1-16(2)20-5-3-4-6-21(20)25-27-12-19-11-23(32)30(26(19)29-25)13-17-7-9-18(10-8-17)24-22(14-31)33-15-28-24/h6-14,16H,15H2,1-5H3;4-12,15-16,32H,13-14H2,1-3H3;5-13,15-16H,14H2,1-4H3;3-10,12,15-16,31H,11,13-14H2,1-2H3
InChIKeyRZAJKUOJQRBBEV-UHFFFAOYSA-N
MW1853.36 g/mol
LogP20.67
Rot. Bonds22

About 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 160768704) has the molecular formula C105H101N19O6S4 and a molecular weight of 1853.36 g/mol. Its IUPAC name is 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID160768704
Molecular FormulaC105H101N19O6S4
Molecular Weight1853.36 g/mol
Exact Mass1851.71
IUPAC Name9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncsc3CO)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ncsc3CO)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)c(C)s1.Cc1scnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C27H27N5OS.C26H25N5O2S.C26H25N5OS.C26H24N4O2S/c1-16(2)21-8-6-7-9-22(21)25-28-14-23-26(30-25)32(27(33)31(23)5)15-19-10-12-20(13-11-19)24-17(3)34-18(4)29-24;1-16(2)19-6-4-5-7-20(19)24-27-12-21-25(29-24)31(26(33)30(21)3)13-17-8-10-18(11-9-17)23-22(14-32)34-15-28-23;1-16(2)20-7-5-6-8-21(20)24-27-13-22-25(29-24)31(26(32)30(22)4)14-18-9-11-19(12-10-18)23-17(3)33-15-28-23;1-16(2)20-5-3-4-6-21(20)25-27-12-19-11-23(32)30(26(19)29-25)13-17-7-9-18(10-8-17)24-22(14-31)33-15-28-24/h6-14,16H,15H2,1-5H3;4-12,15-16,32H,13-14H2,1-3H3;5-13,15-16H,14H2,1-4H3;3-10,12,15-16,31H,11,13-14H2,1-2H3
InChIKeyRZAJKUOJQRBBEV-UHFFFAOYSA-N
XLogP20.67
TPSA296.24 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001853.36
LogP ≤ 520.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Analyze 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 160768704) is 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncsc3CO)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ncsc3CO)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)c(C)s1.Cc1scnc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is RZAJKUOJQRBBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS.C26H25N5O2S.C26H25N5OS.C26H24N4O2S/c1-16(2)21-8-6-7-9-22(21)25-28-14-23-26(30-25)32(27(33)31(23)5)15-19-10-12-20(13-11-19)24-17(3)34-18(4)29-24;1-16(2)19-6-4-5-7-20(19)24-27-12-21-25(29-24)31(26(33)30(21)3)13-17-8-10-18(11-9-17)23-22(14-32)34-15-28-23;1-16(2)20-7-5-6-8-21(20)24-27-13-22-25(29-24)31(26(32)30(22)4)14-18-9-11-19(12-10-18)23-17(3)33-15-28-23;1-16(2)20-5-3-4-6-21(20)25-27-12-19-11-23(32)30(26(19)29-25)13-17-7-9-18(10-8-17)24-22(14-31)33-15-28-24/h6-14,16H,15H2,1-5H3;4-12,15-16,32H,13-14H2,1-3H3;5-13,15-16H,14H2,1-4H3;3-10,12,15-16,31H,11,13-14H2,1-2H3.
What are the key properties of 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 1853.36 g/mol, XLogP of 20.67, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 160768704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).