(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

C23H27FN6O — CID 167598224

IUPAC(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
SMILESC.C[C@]12CCCN1c1nc(CCc3cnn(Cc4ccc(F)cc4)c3)ncc1NC2=O
InChIInChI=1S/C22H23FN6O.CH4/c1-22-9-2-10-29(22)20-18(26-21(22)30)12-24-19(27-20)8-5-16-11-25-28(14-16)13-15-3-6-17(23)7-4-15;/h3-4,6-7,11-12,14H,2,5,8-10,13H2,1H3,(H,26,30);1H4/t22-;/m1./s1
InChIKeyJJEXZDYOCNFJGH-VZYDHVRKSA-N
MW422.51 g/mol
LogP3.59
Rot. Bonds5

About (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

(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 (PubChem CID 167598224) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167598224
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(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
SMILESC.C[C@]12CCCN1c1nc(CCc3cnn(Cc4ccc(F)cc4)c3)ncc1NC2=O
InChIInChI=1S/C22H23FN6O.CH4/c1-22-9-2-10-29(22)20-18(26-21(22)30)12-24-19(27-20)8-5-16-11-25-28(14-16)13-15-3-6-17(23)7-4-15;/h3-4,6-7,11-12,14H,2,5,8-10,13H2,1H3,(H,26,30);1H4/t22-;/m1./s1
InChIKeyJJEXZDYOCNFJGH-VZYDHVRKSA-N
XLogP3.59
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

5-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-8-methyl-7H-pteridin-6-one
CID 158596474
(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
CID 159750369
(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
CID 161498085
4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 63278715
(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167615061
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid
CID 122240608
(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
CID 162133551
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7-propyl-5,7-dihydropteridin-6-one
CID 146202926
N-ethyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 63278795
(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158019168
4,8-dimethyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 159957691
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-amine
CID 120834479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C[C@]12CCCN1c1nc(CCc3cnn(Cc4ccc(F)cc4)c3)ncc1NC2=O.
What is the InChIKey of (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?
The InChIKey is JJEXZDYOCNFJGH-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H23FN6O.CH4/c1-22-9-2-10-29(22)20-18(26-21(22)30)12-24-19(27-20)8-5-16-11-25-28(14-16)13-15-3-6-17(23)7-4-15;/h3-4,6-7,11-12,14H,2,5,8-10,13H2,1H3,(H,26,30);1H4/t22-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 422.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167598224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).