5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide

C27H27FN6O3 — CID 130268435

About 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide

5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide (PubChem CID 130268435) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide
• PubChem CID: 130268435
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide
• SMILES: Cc1cc(F)c(C(=O)NCC2COC2)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
• InChI: InChI=1S/C27H27FN6O3/c1-15-5-21(28)19(25(36)31-10-16-11-37-12-16)8-23(15)34-26-30-4-3-22(33-26)17-6-18(9-29)24-20(7-17)27(2,14-35)13-32-24/h3-8,16,32,35H,10-14H2,1-2H3,(H,31,36)(H,30,33,34)
• InChIKey: IGIVJMJBNABMTD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide?

The IUPAC name of 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide (CID 130268435) is 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide.

What is the SMILES notation for 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide?

The canonical SMILES for 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide is Cc1cc(F)c(C(=O)NCC2COC2)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.

What is the InChIKey of 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide?

The InChIKey is IGIVJMJBNABMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-15-5-21(28)19(25(36)31-10-16-11-37-12-16)8-23(15)34-26-30-4-3-22(33-26)17-6-18(9-29)24-20(7-17)27(2,14-35)13-32-24/h3-8,16,32,35H,10-14H2,1-2H3,(H,31,36)(H,30,33,34).

What are the key properties of 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide?

5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide has a molecular weight of 502.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluoro-4-methyl-N-(oxetan-3-ylmethyl)benzamide is sourced from PubChem (CID 130268435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).