(1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol

C28H36N6O3S — CID 163543103

About (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol

(1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol (PubChem CID 163543103) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol
• PubChem CID: 163543103
• Molecular Formula: C28H36N6O3S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.26
• IUPAC Name: (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NC2(C3CC3)CC2)nc(N[C@]2(O)CC[C@H](C3(O)CCCC3)[C@H]2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C28H36N6O3S/c1-15-20(24-31-21-16(2)29-14-8-19(21)38-24)23(32-25(30-15)34-26(12-13-26)17-5-6-17)33-28(37)11-7-18(22(28)35)27(36)9-3-4-10-27/h8,14,17-18,22,35-37H,3-7,9-13H2,1-2H3,(H2,30,32,33,34)/t18-,22+,28-/m0/s1
• InChIKey: FCTRVGLMKKAZQU-CTFOTTMXSA-N
• XLogP: 4.30
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.30
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 (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol (CID 163543103) is (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol is Cc1nc(NC2(C3CC3)CC2)nc(N[C@]2(O)CC[C@H](C3(O)CCCC3)[C@H]2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol?

The InChIKey is FCTRVGLMKKAZQU-CTFOTTMXSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-15-20(24-31-21-16(2)29-14-8-19(21)38-24)23(32-25(30-15)34-26(12-13-26)17-5-6-17)33-28(37)11-7-18(22(28)35)27(36)9-3-4-10-27/h8,14,17-18,22,35-37H,3-7,9-13H2,1-2H3,(H2,30,32,33,34)/t18-,22+,28-/m0/s1.

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

(1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol has a molecular weight of 536.70 g/mol, XLogP of 4.30, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-1-[[2-[(1-cyclopropylcyclopropyl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(1-hydroxycyclopentyl)cyclopentane-1,2-diol is sourced from PubChem (CID 163543103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).