5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine

C26H22FN5 — CID 158199629

IUPAC5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(-c2ccc(CNc3ncnc(-c4ccc5c(ccn5C)c4)c3F)cc2)ccn1
InChIInChI=1S/C26H22FN5/c1-17-13-20(9-11-28-17)19-5-3-18(4-6-19)15-29-26-24(27)25(30-16-31-26)22-7-8-23-21(14-22)10-12-32(23)2/h3-14,16H,15H2,1-2H3,(H,29,30,31)
InChIKeyVINMSMVKDXVXCN-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.76
Rot. Bonds5

About 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine

5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 158199629) has the molecular formula C26H22FN5 and a molecular weight of 423.50 g/mol. Its IUPAC name is 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID158199629
Molecular FormulaC26H22FN5
Molecular Weight423.50 g/mol
Exact Mass423.19
IUPAC Name5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(-c2ccc(CNc3ncnc(-c4ccc5c(ccn5C)c4)c3F)cc2)ccn1
InChIInChI=1S/C26H22FN5/c1-17-13-20(9-11-28-17)19-5-3-18(4-6-19)15-29-26-24(27)25(30-16-31-26)22-7-8-23-21(14-22)10-12-32(23)2/h3-14,16H,15H2,1-2H3,(H,29,30,31)
InChIKeyVINMSMVKDXVXCN-UHFFFAOYSA-N
XLogP5.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine (CID 158199629) is 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine is Cc1cc(-c2ccc(CNc3ncnc(-c4ccc5c(ccn5C)c4)c3F)cc2)ccn1.
What is the InChIKey of 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is VINMSMVKDXVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5/c1-17-13-20(9-11-28-17)19-5-3-18(4-6-19)15-29-26-24(27)25(30-16-31-26)22-7-8-23-21(14-22)10-12-32(23)2/h3-14,16H,15H2,1-2H3,(H,29,30,31).
What are the key properties of 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 423.50 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 158199629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).