(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H32F2N6O3S — CID 53374490

About (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 53374490) has the molecular formula C26H32F2N6O3S and a molecular weight of 546.64 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 53374490
• Molecular Formula: C26H32F2N6O3S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.22
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NC(C)C2CC(F)(F)C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C26H32F2N6O3S/c1-11(15-8-26(27,28)9-15)30-25-31-12(2)18(23(34-25)32-16-7-14(10-35)21(36)22(16)37)24-33-20-17(38-24)5-6-29-19(20)13-3-4-13/h5-6,11,13-16,21-22,35-37H,3-4,7-10H2,1-2H3,(H2,30,31,32,34)/t11?,14-,16-,21-,22+/m1/s1
• InChIKey: VJZGXYOKDGJZCQ-XVPAYKGDSA-N
• XLogP: 3.69
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 53374490) is (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NC(C)C2CC(F)(F)C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is VJZGXYOKDGJZCQ-XVPAYKGDSA-N. The full InChI is InChI=1S/C26H32F2N6O3S/c1-11(15-8-26(27,28)9-15)30-25-31-12(2)18(23(34-25)32-16-7-14(10-35)21(36)22(16)37)24-33-20-17(38-24)5-6-29-19(20)13-3-4-13/h5-6,11,13-16,21-22,35-37H,3-4,7-10H2,1-2H3,(H2,30,31,32,34)/t11?,14-,16-,21-,22+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 546.64 g/mol, XLogP of 3.69, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 53374490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).