6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C21H19F3N4O — CID 138750577

IUPAC6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C34CC(C3)C4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H19F3N4O/c1-11(13-3-2-4-14(18(13)22)19(23)24)27-20-15-9-28(21-6-12(7-21)8-21)17(29)5-16(15)25-10-26-20/h2-5,9-12,19H,6-8H2,1H3,(H,25,26,27)/t11-,12?,21?/m1/s1
InChIKeyTWVQBTCNHBHZAV-JRBJCYRMSA-N
MW400.40 g/mol
LogP4.55
Rot. Bonds5

About 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750577) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750577
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C34CC(C3)C4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H19F3N4O/c1-11(13-3-2-4-14(18(13)22)19(23)24)27-20-15-9-28(21-6-12(7-21)8-21)17(29)5-16(15)25-10-26-20/h2-5,9-12,19H,6-8H2,1H3,(H,25,26,27)/t11-,12?,21?/m1/s1
InChIKeyTWVQBTCNHBHZAV-JRBJCYRMSA-N
XLogP4.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750577) is 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2cc(=O)n(C34CC(C3)C4)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is TWVQBTCNHBHZAV-JRBJCYRMSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-11(13-3-2-4-14(18(13)22)19(23)24)27-20-15-9-28(21-6-12(7-21)8-21)17(29)5-16(15)25-10-26-20/h2-5,9-12,19H,6-8H2,1H3,(H,25,26,27)/t11-,12?,21?/m1/s1.
What are the key properties of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 400.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).