1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C29H34N6O3S — CID 90932942

About 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90932942) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 90932942
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1ccc(C(Nc2nc(C)c(-c3nc4c(C)nccc4s3)c(NC3(O)CCC(CO)C3O)n2)C2CC2)cc1
• InChI: InChI=1S/C29H34N6O3S/c1-15-4-6-18(7-5-15)24(19-8-9-19)33-28-31-16(2)22(27-32-23-17(3)30-13-11-21(23)39-27)26(34-28)35-29(38)12-10-20(14-36)25(29)37/h4-7,11,13,19-20,24-25,36-38H,8-10,12,14H2,1-3H3,(H2,31,33,34,35)
• InChIKey: YTIRTHQHMMFFHS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 90932942) is 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1ccc(C(Nc2nc(C)c(-c3nc4c(C)nccc4s3)c(NC3(O)CCC(CO)C3O)n2)C2CC2)cc1.

What is the InChIKey of 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is YTIRTHQHMMFFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-15-4-6-18(7-5-15)24(19-8-9-19)33-28-31-16(2)22(27-32-23-17(3)30-13-11-21(23)39-27)26(34-28)35-29(38)12-10-20(14-36)25(29)37/h4-7,11,13,19-20,24-25,36-38H,8-10,12,14H2,1-3H3,(H2,31,33,34,35).

What are the key properties of 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?

1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 546.70 g/mol, XLogP of 4.50, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90932942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).