N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide

C29H35N7O4S — CID 123214313

About N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide

N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide (PubChem CID 123214313) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide
• PubChem CID: 123214313
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide
• SMILES: Cc1nc(NCCC(=O)N(C)Cc2ccccc2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C29H35N7O4S/c1-17-23(27-33-24-18(2)30-13-10-21(24)41-27)26(35-29(40)12-9-20(16-37)25(29)39)34-28(32-17)31-14-11-22(38)36(3)15-19-7-5-4-6-8-19/h4-8,10,13,20,25,37,39-40H,9,11-12,14-16H2,1-3H3,(H2,31,32,34,35)
• InChIKey: UFBDDGCYMVGELC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 156.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide?

The IUPAC name of N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide (CID 123214313) is N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide.

What is the SMILES notation for N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide?

The canonical SMILES for N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide is Cc1nc(NCCC(=O)N(C)Cc2ccccc2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide?

The InChIKey is UFBDDGCYMVGELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-17-23(27-33-24-18(2)30-13-10-21(24)41-27)26(35-29(40)12-9-20(16-37)25(29)39)34-28(32-17)31-14-11-22(38)36(3)15-19-7-5-4-6-8-19/h4-8,10,13,20,25,37,39-40H,9,11-12,14-16H2,1-3H3,(H2,31,32,34,35).

What are the key properties of N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide?

N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide has a molecular weight of 577.71 g/mol, XLogP of 3.09, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide is sourced from PubChem (CID 123214313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).