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

C28H29F2N9O4 — CID 59486227

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]-2-hydroxyethanone

1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 59486227) has the molecular formula C28H29F2N9O4 and a molecular weight of 593.60 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]-2-hydroxyethanone.

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]-2-hydroxyethanone
• PubChem CID: 59486227
• Molecular Formula: C28H29F2N9O4
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.23
• 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]-2-hydroxyethanone
• SMILES: COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(=O)CO)CC4)cn3)ncn2)c1F
• InChI: InChI=1S/C28H29F2N9O4/c1-42-20-10-21(43-2)26(30)27(25(20)29)37-28-18(12-31-15-35-28)19-9-23(34-16-33-19)36-22-4-3-17(11-32-22)13-38-5-7-39(8-6-38)24(41)14-40/h3-4,9-12,15-16,40H,5-8,13-14H2,1-2H3,(H,31,35,37)(H,32,33,34,36)
• InChIKey: FFCKTWSBDXBPRK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 150.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	2.75
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]-2-hydroxyethanone?

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]-2-hydroxyethanone (CID 59486227) 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]-2-hydroxyethanone.

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]-2-hydroxyethanone?

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]-2-hydroxyethanone is COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(=O)CO)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]-2-hydroxyethanone?

The InChIKey is FFCKTWSBDXBPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O4/c1-42-20-10-21(43-2)26(30)27(25(20)29)37-28-18(12-31-15-35-28)19-9-23(34-16-33-19)36-22-4-3-17(11-32-22)13-38-5-7-39(8-6-38)24(41)14-40/h3-4,9-12,15-16,40H,5-8,13-14H2,1-2H3,(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]-2-hydroxyethanone?

1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 593.60 g/mol, XLogP of 2.75, 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]-2-hydroxyethanone is sourced from PubChem (CID 59486227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).