2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

C21H22F2N6O — CID 67261109

IUPAC2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1C(C)C
InChIInChI=1S/C21H22F2N6O/c1-5-16-21(30)28(4)17-10-24-19(26-20(17)29(16)11(2)3)14-9-25-27-18(14)13-7-6-12(22)8-15(13)23/h6-11,16H,5H2,1-4H3,(H,25,27)
InChIKeyDCMLMMAVTAVNKJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.78
Rot. Bonds4

About 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 67261109) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID67261109
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1C(C)C
InChIInChI=1S/C21H22F2N6O/c1-5-16-21(30)28(4)17-10-24-19(26-20(17)29(16)11(2)3)14-9-25-27-18(14)13-7-6-12(22)8-15(13)23/h6-11,16H,5H2,1-4H3,(H,25,27)
InChIKeyDCMLMMAVTAVNKJ-UHFFFAOYSA-N
XLogP3.78
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979848
2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal
CID 76778028
5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67252236
7-ethyl-5-methyl-8-propan-2-yl-2-[4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]-7H-pteridin-6-one
CID 67260275
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
1-[4-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-pyridinyl]ethylcarbamic acid
CID 67369407
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[5-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]-7H-pteridin-6-one
CID 58405573
2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 123696799
(Z)-[(7R)-7-ethyl-6-methylidene-8-propan-2-yl-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-5-yl]methylidenehydrazine
CID 88587277
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
7-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-propan-2-yl-7H-pteridin-6-one
CID 67253848
(7R)-7-ethyl-5-methyl-2-(2-phenyl-4,5-dihydroimidazol-1-yl)-8-propan-2-yl-7H-pteridin-6-one
CID 58405577

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (CID 67261109) is 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1C(C)C.
What is the InChIKey of 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is DCMLMMAVTAVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-5-16-21(30)28(4)17-10-24-19(26-20(17)29(16)11(2)3)14-9-25-27-18(14)13-7-6-12(22)8-15(13)23/h6-11,16H,5H2,1-4H3,(H,25,27).
What are the key properties of 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 412.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 67261109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).