8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one

C22H21FN6O — CID 177194160

IUPAC8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)N(C13CC1[C@@H](F)C3)CC(=O)N2C
InChIInChI=1S/C22H21FN6O/c1-12-6-17-13(4-3-5-24-17)7-16(12)26-21-25-10-18-20(27-21)29(11-19(30)28(18)2)22-8-14(22)15(23)9-22/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,25,26,27)/t14?,15-,22?/m0/s1
InChIKeyCXWIUVZEAKSTDN-HVPFBLEYSA-N
MW404.45 g/mol
LogP3.36
Rot. Bonds3

About 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one

8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one (PubChem CID 177194160) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one.

Molecular Properties

Compound Name8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
PubChem CID177194160
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)N(C13CC1[C@@H](F)C3)CC(=O)N2C
InChIInChI=1S/C22H21FN6O/c1-12-6-17-13(4-3-5-24-17)7-16(12)26-21-25-10-18-20(27-21)29(11-19(30)28(18)2)22-8-14(22)15(23)9-22/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,25,26,27)/t14?,15-,22?/m0/s1
InChIKeyCXWIUVZEAKSTDN-HVPFBLEYSA-N
XLogP3.36
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one?
The IUPAC name of 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one (CID 177194160) is 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one.
What is the SMILES notation for 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one?
The canonical SMILES for 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one is Cc1cc2ncccc2cc1Nc1ncc2c(n1)N(C13CC1[C@@H](F)C3)CC(=O)N2C.
What is the InChIKey of 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one?
The InChIKey is CXWIUVZEAKSTDN-HVPFBLEYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-12-6-17-13(4-3-5-24-17)7-16(12)26-21-25-10-18-20(27-21)29(11-19(30)28(18)2)22-8-14(22)15(23)9-22/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,25,26,27)/t14?,15-,22?/m0/s1.
What are the key properties of 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one?
8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one has a molecular weight of 404.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one is sourced from PubChem (CID 177194160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).