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

C28H28ClFN8O2 — CID 44528788

IUPACN-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C28H28ClFN8O2/c1-18(39)31-10-11-33-28-32-9-7-26(37-28)38-12-8-24-22(15-38)27(35-17-34-24)36-21-5-6-25(23(29)14-21)40-16-19-3-2-4-20(30)13-19/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,31,39)(H,32,33,37)(H,34,35,36)
InChIKeyWUPFHVDLPHQYIR-UHFFFAOYSA-N
MW563.04 g/mol
LogP4.49
Rot. Bonds10

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

N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 44528788) has the molecular formula C28H28ClFN8O2 and a molecular weight of 563.04 g/mol. Its IUPAC name is N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
PubChem CID44528788
Molecular FormulaC28H28ClFN8O2
Molecular Weight563.04 g/mol
Exact Mass562.20
IUPAC NameN-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C28H28ClFN8O2/c1-18(39)31-10-11-33-28-32-9-7-26(37-28)38-12-8-24-22(15-38)27(35-17-34-24)36-21-5-6-25(23(29)14-21)40-16-19-3-2-4-20(30)13-19/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,31,39)(H,32,33,37)(H,34,35,36)
InChIKeyWUPFHVDLPHQYIR-UHFFFAOYSA-N
XLogP4.49
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.04
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide (CID 44528788) is N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1.
What is the InChIKey of N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?
The InChIKey is WUPFHVDLPHQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O2/c1-18(39)31-10-11-33-28-32-9-7-26(37-28)38-12-8-24-22(15-38)27(35-17-34-24)36-21-5-6-25(23(29)14-21)40-16-19-3-2-4-20(30)13-19/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,31,39)(H,32,33,37)(H,34,35,36).
What are the key properties of N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?
N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 563.04 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 44528788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).