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

C28H31F2N9O3 — CID 87296352

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

1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 87296352) has the molecular formula C28H31F2N9O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
• PubChem CID: 87296352
• Molecular Formula: C28H31F2N9O3
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.25
• IUPAC Name: 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
• SMILES: COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(C)O)CC4)cn3)ncn2)c1F
• InChI: InChI=1S/C28H31F2N9O3/c1-17(40)39-8-6-38(7-9-39)14-18-4-5-23(32-12-18)36-24-10-20(33-16-34-24)19-13-31-15-35-28(19)37-27-25(29)21(41-2)11-22(42-3)26(27)30/h4-5,10-13,15-17,40H,6-9,14H2,1-3H3,(H,31,35,37)(H,32,33,34,36)
• InChIKey: DGOATTHCKMEFPB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 87296352) is 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

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

The canonical SMILES for 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(C)O)CC4)cn3)ncn2)c1F.

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

The InChIKey is DGOATTHCKMEFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O3/c1-17(40)39-8-6-38(7-9-39)14-18-4-5-23(32-12-18)36-24-10-20(33-16-34-24)19-13-31-15-35-28(19)37-27-25(29)21(41-2)11-22(42-3)26(27)30/h4-5,10-13,15-17,40H,6-9,14H2,1-3H3,(H,31,35,37)(H,32,33,34,36).

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

1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 579.61 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 87296352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).