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

C28H29F2N9O3 — CID 87599114

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

2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde (PubChem CID 87599114) has the molecular formula C28H29F2N9O3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde
• PubChem CID: 87599114
• Molecular Formula: C28H29F2N9O3
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde
• SMILES: COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(CC=O)CC4)cn3)ncn2)c1F
• InChI: InChI=1S/C28H29F2N9O3/c1-41-21-12-22(42-2)26(30)27(25(21)29)37-28-19(14-31-16-35-28)20-11-24(34-17-33-20)36-23-4-3-18(13-32-23)15-39-7-5-38(6-8-39)9-10-40/h3-4,10-14,16-17H,5-9,15H2,1-2H3,(H,31,35,37)(H,32,33,34,36)
• InChIKey: RSCNWSVWNVSYAJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 130.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde (CID 87599114) is 2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde.

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

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

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

The InChIKey is RSCNWSVWNVSYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O3/c1-41-21-12-22(42-2)26(30)27(25(21)29)37-28-19(14-31-16-35-28)20-11-24(34-17-33-20)36-23-4-3-18(13-32-23)15-39-7-5-38(6-8-39)9-10-40/h3-4,10-14,16-17H,5-9,15H2,1-2H3,(H,31,35,37)(H,32,33,34,36).

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

2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde has a molecular weight of 577.60 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87599114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).