N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C25H28FN7O4 — CID 10128386

IUPACN-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCNCCO
InChIInChI=1S/C25H28FN7O4/c1-36-21-13-19-20(14-22(21)37-9-3-6-27-7-8-34)28-15-29-25(19)31-23-11-18(32-33-23)12-24(35)30-17-5-2-4-16(26)10-17/h2,4-5,10-11,13-15,27,34H,3,6-9,12H2,1H3,(H,30,35)(H2,28,29,31,32,33)
InChIKeyKSAUSYLGKMZHPT-UHFFFAOYSA-N
MW509.54 g/mol
LogP2.78
Rot. Bonds13

About N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10128386) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID10128386
Molecular FormulaC25H28FN7O4
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC NameN-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCNCCO
InChIInChI=1S/C25H28FN7O4/c1-36-21-13-19-20(14-22(21)37-9-3-6-27-7-8-34)28-15-29-25(19)31-23-11-18(32-33-23)12-24(35)30-17-5-2-4-16(26)10-17/h2,4-5,10-11,13-15,27,34H,3,6-9,12H2,1H3,(H,30,35)(H2,28,29,31,32,33)
InChIKeyKSAUSYLGKMZHPT-UHFFFAOYSA-N
XLogP2.78
TPSA146.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10128386) is N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCNCCO.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is KSAUSYLGKMZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-36-21-13-19-20(14-22(21)37-9-3-6-27-7-8-34)28-15-29-25(19)31-23-11-18(32-33-23)12-24(35)30-17-5-2-4-16(26)10-17/h2,4-5,10-11,13-15,27,34H,3,6-9,12H2,1H3,(H,30,35)(H2,28,29,31,32,33).
What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 509.54 g/mol, XLogP of 2.78, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10128386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).