6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C21H19F5N4O — CID 138750787

IUPAC6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)(F)C3)c(=O)cc2n1
InChIInChI=1S/C21H19F5N4O/c1-10(13-4-3-5-14(18(13)22)19(23)24)27-20-15-9-30(12-7-21(25,26)8-12)17(31)6-16(15)28-11(2)29-20/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,27,28,29)/t10-/m1/s1
InChIKeyRHPHHDQALDSEBF-SNVBAGLBSA-N
MW438.40 g/mol
LogP5.32
Rot. Bonds5

About 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750787) has the molecular formula C21H19F5N4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750787
Molecular FormulaC21H19F5N4O
Molecular Weight438.40 g/mol
Exact Mass438.15
IUPAC Name6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)(F)C3)c(=O)cc2n1
InChIInChI=1S/C21H19F5N4O/c1-10(13-4-3-5-14(18(13)22)19(23)24)27-20-15-9-30(12-7-21(25,26)8-12)17(31)6-16(15)28-11(2)29-20/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,27,28,29)/t10-/m1/s1
InChIKeyRHPHHDQALDSEBF-SNVBAGLBSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-12-(trifluoromethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965189
US10829487, Example I-19
CID 138750523
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-43
CID 138750575
US10829487, Example I-70
CID 138750577

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750787) is 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)(F)C3)c(=O)cc2n1.
What is the InChIKey of 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is RHPHHDQALDSEBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19F5N4O/c1-10(13-4-3-5-14(18(13)22)19(23)24)27-20-15-9-30(12-7-21(25,26)8-12)17(31)6-16(15)28-11(2)29-20/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,27,28,29)/t10-/m1/s1.
What are the key properties of 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 438.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluorocyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).