(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one

C23H27FN6O — CID 161498085

IUPAC(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
SMILESCCC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4ccc(F)cc4)c3)nc2N1C
InChIInChI=1S/C23H27FN6O/c1-4-5-19-23(31)29(3)20-13-25-21(27-22(20)28(19)2)11-8-17-12-26-30(15-17)14-16-6-9-18(24)10-7-16/h6-7,9-10,12-13,15,19H,4-5,8,11,14H2,1-3H3/t19-/m0/s1
InChIKeyWGMBOUSVQKYUHQ-IBGZPJMESA-N
MW422.51 g/mol
LogP3.23
Rot. Bonds7

About (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one

(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one (PubChem CID 161498085) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
PubChem CID161498085
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
SMILESCCC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4ccc(F)cc4)c3)nc2N1C
InChIInChI=1S/C23H27FN6O/c1-4-5-19-23(31)29(3)20-13-25-21(27-22(20)28(19)2)11-8-17-12-26-30(15-17)14-16-6-9-18(24)10-7-16/h6-7,9-10,12-13,15,19H,4-5,8,11,14H2,1-3H3/t19-/m0/s1
InChIKeyWGMBOUSVQKYUHQ-IBGZPJMESA-N
XLogP3.23
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
CID 159750369
5-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-8-methyl-7H-pteridin-6-one
CID 158596474
(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159294376
5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
(7S)-7-ethyl-5-methyl-8-(2,2,2-trifluoroethyl)-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 161455181
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167615061
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7-propyl-5,7-dihydropteridin-6-one
CID 146202926
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
7-ethyl-5-(2-fluoroethyl)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7H-pteridin-6-one
CID 146203269
(6aR)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167598224
3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
CID 158475865

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one?
The IUPAC name of (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one (CID 161498085) is (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one is CCC[C@H]1C(=O)N(C)c2cnc(CCc3cnn(Cc4ccc(F)cc4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one?
The InChIKey is WGMBOUSVQKYUHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN6O/c1-4-5-19-23(31)29(3)20-13-25-21(27-22(20)28(19)2)11-8-17-12-26-30(15-17)14-16-6-9-18(24)10-7-16/h6-7,9-10,12-13,15,19H,4-5,8,11,14H2,1-3H3/t19-/m0/s1.
What are the key properties of (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one?
(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one has a molecular weight of 422.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one is sourced from PubChem (CID 161498085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).