2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

C28H32F2N8O3 — CID 68989627

IUPAC2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C28H32F2N8O3/c1-36-5-7-37(8-6-36)4-3-9-41-25-16-23-22(15-24(25)40-2)28(33-17-32-23)38(21-11-18(29)10-19(30)12-21)27-14-20(34-35-27)13-26(31)39/h10-12,14-17H,3-9,13H2,1-2H3,(H2,31,39)(H,34,35)
InChIKeyGCXNAMRIVUTRBB-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.15
Rot. Bonds11

About 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68989627) has the molecular formula C28H32F2N8O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
PubChem CID68989627
Molecular FormulaC28H32F2N8O3
Molecular Weight566.61 g/mol
Exact Mass566.26
IUPAC Name2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C28H32F2N8O3/c1-36-5-7-37(8-6-36)4-3-9-41-25-16-23-22(15-24(25)40-2)28(33-17-32-23)38(21-11-18(29)10-19(30)12-21)27-14-20(34-35-27)13-26(31)39/h10-12,14-17H,3-9,13H2,1-2H3,(H2,31,39)(H,34,35)
InChIKeyGCXNAMRIVUTRBB-UHFFFAOYSA-N
XLogP3.15
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-difluoro-N-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
CID 68991643
2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
CID 68989844
2-[3-(3,5-difluoro-N-[7-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
CID 68991025
2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
CID 68988406
2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
CID 68991658
N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10152799
2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide
CID 68989558
2-[4-[3-(4-amino-6-methoxyquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanol
CID 141094981
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10153234
N-(4-fluoro-3-methylphenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
CID 155520384
N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
CID 155545153

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
The IUPAC name of 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68989627) is 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
The InChIKey is GCXNAMRIVUTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3/c1-36-5-7-37(8-6-36)4-3-9-41-25-16-23-22(15-24(25)40-2)28(33-17-32-23)38(21-11-18(29)10-19(30)12-21)27-14-20(34-35-27)13-26(31)39/h10-12,14-17H,3-9,13H2,1-2H3,(H2,31,39)(H,34,35).
What are the key properties of 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?
2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 566.61 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluoro-N-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68989627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).