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

C46H52N10O6 — CID 167011664

IUPACN-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
SMILESCCC(=O)N1CCN(c2nc(NCCC(=O)NCCOc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)nc3c2CCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C46H52N10O6/c1-4-42(60)53-21-23-54(24-22-53)43-34-17-20-55(38-11-7-9-30-8-5-6-10-33(30)38)28-37(34)49-45(50-43)48-18-16-41(59)47-19-25-62-32-14-12-31(13-15-32)56-44(51-52-46(56)61)36-26-35(29(2)3)39(57)27-40(36)58/h5-15,26-27,29,57-58H,4,16-25,28H2,1-3H3,(H,47,59)(H,52,61)(H,48,49,50)
InChIKeyPQLQAUXPXYFNQN-UHFFFAOYSA-N
MW840.99 g/mol
LogP5.32
Rot. Bonds14

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

N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide (PubChem CID 167011664) has the molecular formula C46H52N10O6 and a molecular weight of 840.99 g/mol. Its IUPAC name is N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound NameN-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
PubChem CID167011664
Molecular FormulaC46H52N10O6
Molecular Weight840.99 g/mol
Exact Mass840.41
IUPAC NameN-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
SMILESCCC(=O)N1CCN(c2nc(NCCC(=O)NCCOc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)nc3c2CCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C46H52N10O6/c1-4-42(60)53-21-23-54(24-22-53)43-34-17-20-55(38-11-7-9-30-8-5-6-10-33(30)38)28-37(34)49-45(50-43)48-18-16-41(59)47-19-25-62-32-14-12-31(13-15-32)56-44(51-52-46(56)61)36-26-35(29(2)3)39(57)27-40(36)58/h5-15,26-27,29,57-58H,4,16-25,28H2,1-3H3,(H,47,59)(H,52,61)(H,48,49,50)
InChIKeyPQLQAUXPXYFNQN-UHFFFAOYSA-N
XLogP5.32
TPSA194.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-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-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
The IUPAC name of N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide (CID 167011664) is N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide is CCC(=O)N1CCN(c2nc(NCCC(=O)NCCOc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)nc3c2CCN(c2cccc4ccccc24)C3)CC1.
What is the InChIKey of N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
The InChIKey is PQLQAUXPXYFNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N10O6/c1-4-42(60)53-21-23-54(24-22-53)43-34-17-20-55(38-11-7-9-30-8-5-6-10-33(30)38)28-37(34)49-45(50-43)48-18-16-41(59)47-19-25-62-32-14-12-31(13-15-32)56-44(51-52-46(56)61)36-26-35(29(2)3)39(57)27-40(36)58/h5-15,26-27,29,57-58H,4,16-25,28H2,1-3H3,(H,47,59)(H,52,61)(H,48,49,50).
What are the key properties of N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide?
N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide has a molecular weight of 840.99 g/mol, XLogP of 5.32, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenoxy]ethyl]-3-[[7-naphthalen-1-yl-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 167011664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).