7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile

C26H20FN5O4 — CID 171991058

IUPAC7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3C(=O)C(=O)C3O)cc2)ncn1
InChIInChI=1S/C26H20FN5O4/c1-36-20-7-6-18(27)23-17(20)10-16(12-28)32(23)9-8-29-21-11-19(30-13-31-21)14-2-4-15(5-3-14)22-24(33)26(35)25(22)34/h2-7,10-11,13,22,24,33H,8-9H2,1H3,(H,29,30,31)
InChIKeyOGWNDMKFSHUEOV-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.83
Rot. Bonds7

About 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile

7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile (PubChem CID 171991058) has the molecular formula C26H20FN5O4 and a molecular weight of 485.48 g/mol. Its IUPAC name is 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
PubChem CID171991058
Molecular FormulaC26H20FN5O4
Molecular Weight485.48 g/mol
Exact Mass485.15
IUPAC Name7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3C(=O)C(=O)C3O)cc2)ncn1
InChIInChI=1S/C26H20FN5O4/c1-36-20-7-6-18(27)23-17(20)10-16(12-28)32(23)9-8-29-21-11-19(30-13-31-21)14-2-4-15(5-3-14)22-24(33)26(35)25(22)34/h2-7,10-11,13,22,24,33H,8-9H2,1H3,(H,29,30,31)
InChIKeyOGWNDMKFSHUEOV-UHFFFAOYSA-N
XLogP2.83
TPSA130.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 137308166
2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333737
2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156760038
ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate
CID 135333545
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 156760031
1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 156760002
1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 135333218
2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
CID 135333853
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1H-indol-5-yl)pyrimidin-4-amine
CID 135333256
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 156760079
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-quinolin-6-ylpyrimidin-4-amine
CID 135333261

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The IUPAC name of 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile (CID 171991058) is 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3C(=O)C(=O)C3O)cc2)ncn1.
What is the InChIKey of 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The InChIKey is OGWNDMKFSHUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4/c1-36-20-7-6-18(27)23-17(20)10-16(12-28)32(23)9-8-29-21-11-19(30-13-31-21)14-2-4-15(5-3-14)22-24(33)26(35)25(22)34/h2-7,10-11,13,22,24,33H,8-9H2,1H3,(H,29,30,31).
What are the key properties of 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile has a molecular weight of 485.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 171991058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).