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

C22H30N6O3S — CID 91282323

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

1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91282323) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[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-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 91282323
• Molecular Formula: C22H30N6O3S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.21
• IUPAC Name: 1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: CCCc1nccc2sc(-c3c(C)nc(NCC)nc3NC3(O)CCC(CO)C3O)nc12
• InChI: InChI=1S/C22H30N6O3S/c1-4-6-14-17-15(8-10-24-14)32-20(26-17)16-12(3)25-21(23-5-2)27-19(16)28-22(31)9-7-13(11-29)18(22)30/h8,10,13,18,29-31H,4-7,9,11H2,1-3H3,(H2,23,25,27,28)
• InChIKey: PIWBKTJDLVQQTM-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	2.70
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-(ethylamino)-6-methyl-5-(4-propyl-[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-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 91282323) is 1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[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-(ethylamino)-6-methyl-5-(4-propyl-[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-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is CCCc1nccc2sc(-c3c(C)nc(NCC)nc3NC3(O)CCC(CO)C3O)nc12.

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

The InChIKey is PIWBKTJDLVQQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-4-6-14-17-15(8-10-24-14)32-20(26-17)16-12(3)25-21(23-5-2)27-19(16)28-22(31)9-7-13(11-29)18(22)30/h8,10,13,18,29-31H,4-7,9,11H2,1-3H3,(H2,23,25,27,28).

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

1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 458.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91282323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).