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

C28H30FN9O4 — CID 59486252

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

1-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 59486252) has the molecular formula C28H30FN9O4 and a molecular weight of 575.61 g/mol. Its IUPAC name is 1-[4-[[6-[[6-[4-(2-fluoro-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-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone
• PubChem CID: 59486252
• Molecular Formula: C28H30FN9O4
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.24
• IUPAC Name: 1-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone
• SMILES: COc1cc(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(=O)CO)CC4)cn3)ncn2)c(F)c(OC)c1
• InChI: InChI=1S/C28H30FN9O4/c1-41-19-9-22(27(29)23(10-19)42-2)35-28-20(13-30-16-34-28)21-11-25(33-17-32-21)36-24-4-3-18(12-31-24)14-37-5-7-38(8-6-37)26(40)15-39/h3-4,9-13,16-17,39H,5-8,14-15H2,1-2H3,(H,30,34,35)(H,31,32,33,36)
• InChIKey: BZQXAVRXPPWCNY-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 150.75 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	575.61
LogP ≤ 5	2.61
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-fluoro-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-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 59486252) is 1-[4-[[6-[[6-[4-(2-fluoro-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-fluoro-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-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone is COc1cc(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(=O)CO)CC4)cn3)ncn2)c(F)c(OC)c1.

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

The InChIKey is BZQXAVRXPPWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O4/c1-41-19-9-22(27(29)23(10-19)42-2)35-28-20(13-30-16-34-28)21-11-25(33-17-32-21)36-24-4-3-18(12-31-24)14-37-5-7-38(8-6-37)26(40)15-39/h3-4,9-13,16-17,39H,5-8,14-15H2,1-2H3,(H,30,34,35)(H,31,32,33,36).

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

1-[4-[[6-[[6-[4-(2-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 575.61 g/mol, XLogP of 2.61, 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-fluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 59486252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).