2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol

C28H32FN9O3 — CID 24816188

About 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol

2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 24816188) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
• PubChem CID: 24816188
• Molecular Formula: C28H32FN9O3
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.26
• IUPAC Name: 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
• SMILES: COc1cc(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(CCO)CC4)cn3)ncn2)c(F)c(OC)c1
• InChI: InChI=1S/C28H32FN9O3/c1-40-20-11-23(27(29)24(12-20)41-2)35-28-21(15-30-17-34-28)22-13-26(33-18-32-22)36-25-4-3-19(14-31-25)16-38-7-5-37(6-8-38)9-10-39/h3-4,11-15,17-18,39H,5-10,16H2,1-2H3,(H,30,34,35)(H,31,32,33,36)
• InChIKey: XYIBIKYKRKQRGW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 24816188) is 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is COc1cc(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(CCO)CC4)cn3)ncn2)c(F)c(OC)c1.

What is the InChIKey of 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?

The InChIKey is XYIBIKYKRKQRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O3/c1-40-20-11-23(27(29)24(12-20)41-2)35-28-21(15-30-17-34-28)22-13-26(33-18-32-22)36-25-4-3-19(14-31-25)16-38-7-5-37(6-8-38)9-10-39/h3-4,11-15,17-18,39H,5-10,16H2,1-2H3,(H,30,34,35)(H,31,32,33,36).

What are the key properties of 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?

2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 561.62 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 24816188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).