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

C29H34FN7O6 — CID 10240039

IUPAC2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCO)CC1OCCO1
InChIInChI=1S/C29H34FN7O6/c1-40-24-15-22-23(16-25(24)41-9-3-6-37(7-8-38)17-28-42-10-11-43-28)31-18-32-29(22)34-26-13-21(35-36-26)14-27(39)33-20-5-2-4-19(30)12-20/h2,4-5,12-13,15-16,18,28,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36)
InChIKeyJZDJRRDRPNZQCM-UHFFFAOYSA-N
MW595.63 g/mol
LogP2.86
Rot. Bonds15

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

2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 10240039) has the molecular formula C29H34FN7O6 and a molecular weight of 595.63 g/mol. Its IUPAC name is 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
PubChem CID10240039
Molecular FormulaC29H34FN7O6
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC Name2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCO)CC1OCCO1
InChIInChI=1S/C29H34FN7O6/c1-40-24-15-22-23(16-25(24)41-9-3-6-37(7-8-38)17-28-42-10-11-43-28)31-18-32-29(22)34-26-13-21(35-36-26)14-27(39)33-20-5-2-4-19(30)12-20/h2,4-5,12-13,15-16,18,28,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36)
InChIKeyJZDJRRDRPNZQCM-UHFFFAOYSA-N
XLogP2.86
TPSA155.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 10240039) is 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCO)CC1OCCO1.
What is the InChIKey of 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is JZDJRRDRPNZQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O6/c1-40-24-15-22-23(16-25(24)41-9-3-6-37(7-8-38)17-28-42-10-11-43-28)31-18-32-29(22)34-26-13-21(35-36-26)14-27(39)33-20-5-2-4-19(30)12-20/h2,4-5,12-13,15-16,18,28,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36).
What are the key properties of 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 595.63 g/mol, XLogP of 2.86, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 10240039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).