2-[[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]propanamide

C21H27N7O4S — CID 123915002

About 2-[[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]propanamide

2-[[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]propanamide (PubChem CID 123915002) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[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]propanamide.

Molecular Properties

• Compound Name: 2-[[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]propanamide
• PubChem CID: 123915002
• Molecular Formula: C21H27N7O4S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[[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]propanamide
• SMILES: Cc1nc(NC(C)C(N)=O)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C21H27N7O4S/c1-9-14(19-26-15-10(2)23-7-5-13(15)33-19)18(27-20(24-9)25-11(3)17(22)31)28-21(32)6-4-12(8-29)16(21)30/h5,7,11-12,16,29-30,32H,4,6,8H2,1-3H3,(H2,22,31)(H2,24,25,27,28)
• InChIKey: GOXVEKPKVVSQOO-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 179.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
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 2-[[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]propanamide?

The IUPAC name of 2-[[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]propanamide (CID 123915002) is 2-[[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]propanamide.

What is the SMILES notation for 2-[[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]propanamide?

The canonical SMILES for 2-[[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]propanamide is Cc1nc(NC(C)C(N)=O)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 2-[[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]propanamide?

The InChIKey is GOXVEKPKVVSQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-9-14(19-26-15-10(2)23-7-5-13(15)33-19)18(27-20(24-9)25-11(3)17(22)31)28-21(32)6-4-12(8-29)16(21)30/h5,7,11-12,16,29-30,32H,4,6,8H2,1-3H3,(H2,22,31)(H2,24,25,27,28).

What are the key properties of 2-[[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]propanamide?

2-[[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]propanamide has a molecular weight of 473.56 g/mol, XLogP of 0.91, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]propanamide is sourced from PubChem (CID 123915002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).