6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one

C25H26F4N4O2 — CID 138750597

IUPAC6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cn(C34CC(C3)C4)c(=O)c(F)c2n1
InChIInChI=1S/C25H26F4N4O2/c1-12(15-6-5-7-17(18(15)26)25(28,29)23(3,4)35)30-21-16-11-33(24-8-14(9-24)10-24)22(34)19(27)20(16)31-13(2)32-21/h5-7,11-12,14,35H,8-10H2,1-4H3,(H,30,31,32)/t12-,14?,24?/m1/s1
InChIKeyVRYFRNUPBQYDAQ-YCIMINKOSA-N
MW490.50 g/mol
LogP4.92
Rot. Bonds6

About 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750597) has the molecular formula C25H26F4N4O2 and a molecular weight of 490.50 g/mol. Its IUPAC name is 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750597
Molecular FormulaC25H26F4N4O2
Molecular Weight490.50 g/mol
Exact Mass490.20
IUPAC Name6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cn(C34CC(C3)C4)c(=O)c(F)c2n1
InChIInChI=1S/C25H26F4N4O2/c1-12(15-6-5-7-17(18(15)26)25(28,29)23(3,4)35)30-21-16-11-33(24-8-14(9-24)10-24)22(34)19(27)20(16)31-13(2)32-21/h5-7,11-12,14,35H,8-10H2,1-4H3,(H,30,31,32)/t12-,14?,24?/m1/s1
InChIKeyVRYFRNUPBQYDAQ-YCIMINKOSA-N
XLogP4.92
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US10829487, Example I-61
CID 138750556
US10829487, Example I-130
CID 138751034
US10829487, Example I-10
CID 138750568
US10829487, Example I-43
CID 138750575
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-98
CID 138750593
US10829487, Example I-71
CID 138750594
US10829487, Example I-82
CID 138750599
US10829487, Example I-110
CID 138750607
US10829487, Example I-93
CID 138750760

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750597) is 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cn(C34CC(C3)C4)c(=O)c(F)c2n1.
What is the InChIKey of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is VRYFRNUPBQYDAQ-YCIMINKOSA-N. The full InChI is InChI=1S/C25H26F4N4O2/c1-12(15-6-5-7-17(18(15)26)25(28,29)23(3,4)35)30-21-16-11-33(24-8-14(9-24)10-24)22(34)19(27)20(16)31-13(2)32-21/h5-7,11-12,14,35H,8-10H2,1-4H3,(H,30,31,32)/t12-,14?,24?/m1/s1.
What are the key properties of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 490.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).