2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile

C33H37FN8O3S — CID 123789079

About 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile

2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile (PubChem CID 123789079) has the molecular formula C33H37FN8O3S and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile
• PubChem CID: 123789079
• Molecular Formula: C33H37FN8O3S
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.27
• IUPAC Name: 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile
• SMILES: Cc1nc(NCC2C3CN(c4ccc(F)cc4C#N)CC23)nc(NC2(O)CCC(C(C)(C)O)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C33H37FN8O3S/c1-16-26(30-39-27-17(2)36-10-8-25(27)46-30)29(41-33(45)9-7-23(28(33)43)32(3,4)44)40-31(38-16)37-13-20-21-14-42(15-22(20)21)24-6-5-19(34)11-18(24)12-35/h5-6,8,10-11,20-23,28,43-45H,7,9,13-15H2,1-4H3,(H2,37,38,40,41)
• InChIKey: UYBVKZSPWNHISD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 163.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?

The IUPAC name of 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile (CID 123789079) is 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile.

What is the SMILES notation for 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?

The canonical SMILES for 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile is Cc1nc(NCC2C3CN(c4ccc(F)cc4C#N)CC23)nc(NC2(O)CCC(C(C)(C)O)C2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?

The InChIKey is UYBVKZSPWNHISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O3S/c1-16-26(30-39-27-17(2)36-10-8-25(27)46-30)29(41-33(45)9-7-23(28(33)43)32(3,4)44)40-31(38-16)37-13-20-21-14-42(15-22(20)21)24-6-5-19(34)11-18(24)12-35/h5-6,8,10-11,20-23,28,43-45H,7,9,13-15H2,1-4H3,(H2,37,38,40,41).

What are the key properties of 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?

2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile has a molecular weight of 644.78 g/mol, XLogP of 4.21, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[4-[[1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 123789079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).