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

C24H24F6N4O2 — CID 138751022

IUPAC4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-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(C3(C(F)F)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C24H24F6N4O2/c1-11(13-6-5-7-15(16(13)25)24(29,30)22(3,4)36)31-19-14-10-34(23(8-9-23)21(27)28)20(35)17(26)18(14)32-12(2)33-19/h5-7,10-11,21,36H,8-9H2,1-4H3,(H,31,32,33)/t11-/m1/s1
InChIKeyMKZZDSLGISLCBO-LLVKDONJSA-N
MW514.47 g/mol
LogP5.17
Rot. Bonds7

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

4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751022) has the molecular formula C24H24F6N4O2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138751022
Molecular FormulaC24H24F6N4O2
Molecular Weight514.47 g/mol
Exact Mass514.18
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-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(C3(C(F)F)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C24H24F6N4O2/c1-11(13-6-5-7-15(16(13)25)24(29,30)22(3,4)36)31-19-14-10-34(23(8-9-23)21(27)28)20(35)17(26)18(14)32-12(2)33-19/h5-7,10-11,21,36H,8-9H2,1-4H3,(H,31,32,33)/t11-/m1/s1
InChIKeyMKZZDSLGISLCBO-LLVKDONJSA-N
XLogP5.17
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-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-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751022) is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-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(C3(C(F)F)CC3)c(=O)c(F)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MKZZDSLGISLCBO-LLVKDONJSA-N. The full InChI is InChI=1S/C24H24F6N4O2/c1-11(13-6-5-7-15(16(13)25)24(29,30)22(3,4)36)31-19-14-10-34(23(8-9-23)21(27)28)20(35)17(26)18(14)32-12(2)33-19/h5-7,10-11,21,36H,8-9H2,1-4H3,(H,31,32,33)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 514.47 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).