N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide

C45H47FN10O5 — CID 167010751

IUPACN-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)nc3c2CCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C45H47FN10O5/c1-4-41(60)53-18-20-54(21-19-53)42-32-15-17-55(37-11-7-9-28-8-5-6-10-31(28)37)26-36(32)49-44(50-42)47-16-14-40(59)48-25-29-12-13-30(22-35(29)46)56-43(51-52-45(56)61)34-23-33(27(2)3)38(57)24-39(34)58/h4-13,22-24,27,57-58H,1,14-21,25-26H2,2-3H3,(H,48,59)(H,52,61)(H,47,49,50)
InChIKeyFPEXVDBAOFWSAI-UHFFFAOYSA-N
MW826.93 g/mol
LogP5.36
Rot. Bonds12

About N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide

N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide (PubChem CID 167010751) has the molecular formula C45H47FN10O5 and a molecular weight of 826.93 g/mol. Its IUPAC name is N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound NameN-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
PubChem CID167010751
Molecular FormulaC45H47FN10O5
Molecular Weight826.93 g/mol
Exact Mass826.37
IUPAC NameN-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)nc3c2CCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C45H47FN10O5/c1-4-41(60)53-18-20-54(21-19-53)42-32-15-17-55(37-11-7-9-28-8-5-6-10-31(28)37)26-36(32)49-44(50-42)47-16-14-40(59)48-25-29-12-13-30(22-35(29)46)56-43(51-52-45(56)61)34-23-33(27(2)3)38(57)24-39(34)58/h4-13,22-24,27,57-58H,1,14-21,25-26H2,2-3H3,(H,48,59)(H,52,61)(H,47,49,50)
InChIKeyFPEXVDBAOFWSAI-UHFFFAOYSA-N
XLogP5.36
TPSA184.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
The IUPAC name of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide (CID 167010751) is N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)nc3c2CCN(c2cccc4ccccc24)C3)CC1.
What is the InChIKey of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
The InChIKey is FPEXVDBAOFWSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN10O5/c1-4-41(60)53-18-20-54(21-19-53)42-32-15-17-55(37-11-7-9-28-8-5-6-10-31(28)37)26-36(32)49-44(50-42)47-16-14-40(59)48-25-29-12-13-30(22-35(29)46)56-43(51-52-45(56)61)34-23-33(27(2)3)38(57)24-39(34)58/h4-13,22-24,27,57-58H,1,14-21,25-26H2,2-3H3,(H,48,59)(H,52,61)(H,47,49,50).
What are the key properties of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide has a molecular weight of 826.93 g/mol, XLogP of 5.36, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]-3-[[7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 167010751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).