(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H24FN7O — CID 160736506

IUPAC(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(Cc4cncc(F)c4)c3)nc2N1C
InChIInChI=1S/C21H24FN7O/c1-4-17-21(30)27-19-13(2)25-18(26-20(19)28(17)3)6-5-14-9-24-29(11-14)12-15-7-16(22)10-23-8-15/h7-11,17H,4-6,12H2,1-3H3,(H,27,30)/t17-/m0/s1
InChIKeyHOWIPDDXLFKJFB-KRWDZBQOSA-N
MW409.47 g/mol
LogP2.52
Rot. Bonds6

About (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 160736506) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID160736506
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(Cc4cncc(F)c4)c3)nc2N1C
InChIInChI=1S/C21H24FN7O/c1-4-17-21(30)27-19-13(2)25-18(26-20(19)28(17)3)6-5-14-9-24-29(11-14)12-15-7-16(22)10-23-8-15/h7-11,17H,4-6,12H2,1-3H3,(H,27,30)/t17-/m0/s1
InChIKeyHOWIPDDXLFKJFB-KRWDZBQOSA-N
XLogP2.52
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 160736506) is (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(Cc4cncc(F)c4)c3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is HOWIPDDXLFKJFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-4-17-21(30)27-19-13(2)25-18(26-20(19)28(17)3)6-5-14-9-24-29(11-14)12-15-7-16(22)10-23-8-15/h7-11,17H,4-6,12H2,1-3H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 409.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 160736506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).