N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C28H27ClF2N8O2 — CID 44528856

About N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 44528856) has the molecular formula C28H27ClF2N8O2 and a molecular weight of 581.03 g/mol. Its IUPAC name is N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 44528856
• Molecular Formula: C28H27ClF2N8O2
• Molecular Weight: 581.03 g/mol
• Exact Mass: 580.19
• IUPAC Name: N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc(N2CCc3ncnc(Nc4ccc(OCc5c(F)cccc5F)c(Cl)c4)c3C2)ncn1
• InChI: InChI=1S/C28H27ClF2N8O2/c1-17(40)32-8-9-33-26-12-27(36-16-35-26)39-10-7-24-19(13-39)28(37-15-34-24)38-18-5-6-25(21(29)11-18)41-14-20-22(30)3-2-4-23(20)31/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,32,40)(H,33,35,36)(H,34,37,38)
• InChIKey: LFKSSKHMLIUGHJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 44528856) is N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCc3ncnc(Nc4ccc(OCc5c(F)cccc5F)c(Cl)c4)c3C2)ncn1.

What is the InChIKey of N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is LFKSSKHMLIUGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N8O2/c1-17(40)32-8-9-33-26-12-27(36-16-35-26)39-10-7-24-19(13-39)28(37-15-34-24)38-18-5-6-25(21(29)11-18)41-14-20-22(30)3-2-4-23(20)31/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,32,40)(H,33,35,36)(H,34,37,38).

What are the key properties of N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 581.03 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[3-chloro-4-[(2,6-difluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 44528856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).