1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

C22H17ClFN5O2 — CID 137308166

IUPAC1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(O)c(Cl)c2)ncn1
InChIInChI=1S/C22H17ClFN5O2/c1-31-20-5-3-17(24)22-15(20)9-14(11-25)29(22)7-6-26-21-10-18(27-12-28-21)13-2-4-19(30)16(23)8-13/h2-5,8-10,12,30H,6-7H2,1H3,(H,26,27,28)
InChIKeyMZLAFRKUXYWMFS-UHFFFAOYSA-N
MW437.86 g/mol
LogP4.59
Rot. Bonds6

About 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (PubChem CID 137308166) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
PubChem CID137308166
Molecular FormulaC22H17ClFN5O2
Molecular Weight437.86 g/mol
Exact Mass437.11
IUPAC Name1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(O)c(Cl)c2)ncn1
InChIInChI=1S/C22H17ClFN5O2/c1-31-20-5-3-17(24)22-15(20)9-14(11-25)29(22)7-6-26-21-10-18(27-12-28-21)13-2-4-19(30)16(23)8-13/h2-5,8-10,12,30H,6-7H2,1H3,(H,26,27,28)
InChIKeyMZLAFRKUXYWMFS-UHFFFAOYSA-N
XLogP4.59
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile with MolForge

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Related Compounds

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
1-[2-[[6-[2-(difluoromethoxy)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 156760002
7-fluoro-1-[2-[[6-[4-(2-hydroxy-3,4-dioxocyclobutyl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
CID 171991058
1-[2-[[6-[3-ethoxy-4-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 135333218
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
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-quinolin-6-ylpyrimidin-4-amine
CID 135333261
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine
CID 156759916
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindazol-6-yl)pyrimidin-4-amine
CID 135333474

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The IUPAC name of 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (CID 137308166) is 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(O)c(Cl)c2)ncn1.
What is the InChIKey of 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The InChIKey is MZLAFRKUXYWMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c1-31-20-5-3-17(24)22-15(20)9-14(11-25)29(22)7-6-26-21-10-18(27-12-28-21)13-2-4-19(30)16(23)8-13/h2-5,8-10,12,30H,6-7H2,1H3,(H,26,27,28).
What are the key properties of 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile has a molecular weight of 437.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 137308166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).