5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H23FN6O2 — CID 138580860

IUPAC5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(=O)N1CCc2c1ccc(Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)c2F
InChIInChI=1S/C25H23FN6O2/c1-14(34)32-8-6-17-21(32)4-3-20(22(17)26)31-24-28-7-5-19(30-24)15-9-16(11-27)23-18(10-15)25(2,13-33)12-29-23/h3-5,7,9-10,29,33H,6,8,12-13H2,1-2H3,(H,28,30,31)
InChIKeyMLPKKKBKAIWDFV-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.48
Rot. Bonds4

About 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580860) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580860
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(=O)N1CCc2c1ccc(Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)c2F
InChIInChI=1S/C25H23FN6O2/c1-14(34)32-8-6-17-21(32)4-3-20(22(17)26)31-24-28-7-5-19(30-24)15-9-16(11-27)23-18(10-15)25(2,13-33)12-29-23/h3-5,7,9-10,29,33H,6,8,12-13H2,1-2H3,(H,28,30,31)
InChIKeyMLPKKKBKAIWDFV-UHFFFAOYSA-N
XLogP3.48
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580860) is 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(=O)N1CCc2c1ccc(Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)c2F.
What is the InChIKey of 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is MLPKKKBKAIWDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-14(34)32-8-6-17-21(32)4-3-20(22(17)26)31-24-28-7-5-19(30-24)15-9-16(11-27)23-18(10-15)25(2,13-33)12-29-23/h3-5,7,9-10,29,33H,6,8,12-13H2,1-2H3,(H,28,30,31).
What are the key properties of 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 458.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-acetyl-4-fluoro-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).