5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H24ClFN6O3 — CID 130268285

About 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268285) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130268285
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CC1(CO)CNc2c(C#N)cc(-c3nc(Nc4cc(Cl)cnc4OC4CCOCC4)ncc3F)cc21
• InChI: InChI=1S/C25H24ClFN6O3/c1-25(13-34)12-31-21-15(9-28)6-14(7-18(21)25)22-19(27)11-30-24(33-22)32-20-8-16(26)10-29-23(20)36-17-2-4-35-5-3-17/h6-8,10-11,17,31,34H,2-5,12-13H2,1H3,(H,30,32,33)
• InChIKey: XKQCNMHMPMSSCJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 125.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268285) is 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3nc(Nc4cc(Cl)cnc4OC4CCOCC4)ncc3F)cc21.

What is the InChIKey of 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is XKQCNMHMPMSSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-25(13-34)12-31-21-15(9-28)6-14(7-18(21)25)22-19(27)11-30-24(33-22)32-20-8-16(26)10-29-23(20)36-17-2-4-35-5-3-17/h6-8,10-11,17,31,34H,2-5,12-13H2,1H3,(H,30,32,33).

What are the key properties of 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 510.96 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-chloro-2-(oxan-4-yloxy)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).