(3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C26H24N6O3S — CID 170574003

About (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170574003) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170574003
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NC5CCOc6cccnc65)n4)cs3)c2)C1=O
• InChI: InChI=1S/C26H24N6O3S/c1-32-12-9-26(34,24(32)33)17-5-2-4-16(14-17)23-29-20(15-36-23)18-7-11-28-25(30-18)31-19-8-13-35-21-6-3-10-27-22(19)21/h2-7,10-11,14-15,19,34H,8-9,12-13H2,1H3,(H,28,30,31)/t19?,26-/m1/s1
• InChIKey: RFNXHXDSPYHOIA-COTLDPOVSA-N
• XLogP: 3.65
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170574003) is (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NC5CCOc6cccnc65)n4)cs3)c2)C1=O.

What is the InChIKey of (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is RFNXHXDSPYHOIA-COTLDPOVSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-32-12-9-26(34,24(32)33)17-5-2-4-16(14-17)23-29-20(15-36-23)18-7-11-28-25(30-18)31-19-8-13-35-21-6-3-10-27-22(19)21/h2-7,10-11,14-15,19,34H,8-9,12-13H2,1H3,(H,28,30,31)/t19?,26-/m1/s1.

What are the key properties of (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?

(3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 500.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170574003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).