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

C24H25F5N4O2 — CID 155479425

IUPAC4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESC=C(F)CCn1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2c(F)c1=O
InChIInChI=1S/C24H25F5N4O2/c1-12(25)9-10-33-11-16-20(19(27)22(33)34)31-14(3)32-21(16)30-13(2)15-7-6-8-17(18(15)26)24(28,29)23(4,5)35/h6-8,11,13,35H,1,9-10H2,2-5H3,(H,30,31,32)/t13-/m1/s1
InChIKeyIJNMQHOZUFYANA-CYBMUJFWSA-N
MW496.48 g/mol
LogP5.29
Rot. Bonds8

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

4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155479425) has the molecular formula C24H25F5N4O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-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]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID155479425
Molecular FormulaC24H25F5N4O2
Molecular Weight496.48 g/mol
Exact Mass496.19
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESC=C(F)CCn1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2c(F)c1=O
InChIInChI=1S/C24H25F5N4O2/c1-12(25)9-10-33-11-16-20(19(27)22(33)34)31-14(3)32-21(16)30-13(2)15-7-6-8-17(18(15)26)24(28,29)23(4,5)35/h6-8,11,13,35H,1,9-10H2,2-5H3,(H,30,31,32)/t13-/m1/s1
InChIKeyIJNMQHOZUFYANA-CYBMUJFWSA-N
XLogP5.29
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-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-43
CID 138750575
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-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]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 155479425) is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-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]-8-fluoro-6-(3-fluorobut-3-enyl)-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]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is C=C(F)CCn1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2c(F)c1=O.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is IJNMQHOZUFYANA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25F5N4O2/c1-12(25)9-10-33-11-16-20(19(27)22(33)34)31-14(3)32-21(16)30-13(2)15-7-6-8-17(18(15)26)24(28,29)23(4,5)35/h6-8,11,13,35H,1,9-10H2,2-5H3,(H,30,31,32)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 496.48 g/mol, XLogP of 5.29, 8 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]-8-fluoro-6-(3-fluorobut-3-enyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155479425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).