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

C29H34FN7O4 — CID 10175096

IUPACN-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIInChI=1S/C29H34FN7O4/c1-40-25-15-23-24(16-26(25)41-11-3-8-37-9-6-19(17-38)7-10-37)31-18-32-29(23)34-27-13-22(35-36-27)14-28(39)33-21-5-2-4-20(30)12-21/h2,4-5,12-13,15-16,18-19,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36)
InChIKeyJLBXEVHWZFQSBL-UHFFFAOYSA-N
MW563.63 g/mol
LogP3.90
Rot. Bonds12

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

N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10175096) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID10175096
Molecular FormulaC29H34FN7O4
Molecular Weight563.63 g/mol
Exact Mass563.27
IUPAC NameN-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIInChI=1S/C29H34FN7O4/c1-40-25-15-23-24(16-26(25)41-11-3-8-37-9-6-19(17-38)7-10-37)31-18-32-29(23)34-27-13-22(35-36-27)14-28(39)33-21-5-2-4-20(30)12-21/h2,4-5,12-13,15-16,18-19,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36)
InChIKeyJLBXEVHWZFQSBL-UHFFFAOYSA-N
XLogP3.90
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.90
H-Bond Donors ≤ 54
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-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10175096) is N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is JLBXEVHWZFQSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-40-25-15-23-24(16-26(25)41-11-3-8-37-9-6-19(17-38)7-10-37)31-18-32-29(23)34-27-13-22(35-36-27)14-28(39)33-21-5-2-4-20(30)12-21/h2,4-5,12-13,15-16,18-19,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36).
What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 563.63 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10175096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).