(3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C28H29N7O2 — CID 130270978

About (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270978) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130270978
• Molecular Formula: C28H29N7O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CN1CCC(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1
• InChI: InChI=1S/C28H29N7O2/c1-28(17-36)16-32-26-20(15-30)12-19(13-22(26)28)23-5-8-31-27(33-23)34-24-11-18(14-29)3-4-25(24)37-21-6-9-35(2)10-7-21/h3-5,8,11-13,21,32,36H,6-7,9-10,16-17H2,1-2H3,(H,31,33,34)/t28-/m1/s1
• InChIKey: KHLTXTPGDHNFMH-MUUNZHRXSA-N
• XLogP: 3.78
• TPSA: 130.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270978) is (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CN1CCC(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)CC1.

What is the InChIKey of (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is KHLTXTPGDHNFMH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-28(17-36)16-32-26-20(15-30)12-19(13-22(26)28)23-5-8-31-27(33-23)34-24-11-18(14-29)3-4-25(24)37-21-6-9-35(2)10-7-21/h3-5,8,11-13,21,32,36H,6-7,9-10,16-17H2,1-2H3,(H,31,33,34)/t28-/m1/s1.

What are the key properties of (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 495.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).