(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H28F2N6O — CID 160632360

IUPAC(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(C4CCC(F)(F)CC4)c3)nc2N1C
InChIInChI=1S/C21H28F2N6O/c1-4-16-20(30)27-18-13(2)25-17(26-19(18)28(16)3)6-5-14-11-24-29(12-14)15-7-9-21(22,23)10-8-15/h11-12,15-16H,4-10H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyLYOLHYJZWQLTGU-INIZCTEOSA-N
MW418.49 g/mol
LogP3.68
Rot. Bonds5

About (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 160632360) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID160632360
Molecular FormulaC21H28F2N6O
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC Name(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(C4CCC(F)(F)CC4)c3)nc2N1C
InChIInChI=1S/C21H28F2N6O/c1-4-16-20(30)27-18-13(2)25-17(26-19(18)28(16)3)6-5-14-11-24-29(12-14)15-7-9-21(22,23)10-8-15/h11-12,15-16H,4-10H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyLYOLHYJZWQLTGU-INIZCTEOSA-N
XLogP3.68
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 160632360) is (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(C4CCC(F)(F)CC4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is LYOLHYJZWQLTGU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28F2N6O/c1-4-16-20(30)27-18-13(2)25-17(26-19(18)28(16)3)6-5-14-11-24-29(12-14)15-7-9-21(22,23)10-8-15/h11-12,15-16H,4-10H2,1-3H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 418.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 160632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).