N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide

C26H29F2N7O3 — CID 16221341

IUPACN-(2,3-difluorophenyl)-2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=C(C(=CC=C4)F)F)CCO
InChIInChI=1S/C26H29F2N7O3/c1-2-35(10-11-36)9-4-12-38-18-7-8-19-22(15-18)29-16-30-26(19)32-23-13-17(33-34-23)14-24(37)31-21-6-3-5-20(27)25(21)28/h3,5-8,13,15-16,36H,2,4,9-12,14H2,1H3,(H,31,37)(H2,29,30,32,33,34)
InChIKeyCNWZWPQCJCOBHA-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.10
Rot. Bonds13

About N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide

N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide (PubChem CID 16221341) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
PubChem CID16221341
Molecular FormulaC26H29F2N7O3
Molecular Weight525.50 g/mol
Exact Mass525.23
IUPAC NameN-(2,3-difluorophenyl)-2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=C(C(=CC=C4)F)F)CCO
InChIInChI=1S/C26H29F2N7O3/c1-2-35(10-11-36)9-4-12-38-18-7-8-19-22(15-18)29-16-30-26(19)32-23-13-17(33-34-23)14-24(37)31-21-6-3-5-20(27)25(21)28/h3,5-8,13,15-16,36H,2,4,9-12,14H2,1H3,(H,31,37)(H2,29,30,32,33,34)
InChIKeyCNWZWPQCJCOBHA-UHFFFAOYSA-N
XLogP3.10
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity726

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide (CID 16221341) is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide is CCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=C(C(=CC=C4)F)F)CCO.
What is the InChIKey of N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide?
The InChIKey is CNWZWPQCJCOBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-2-35(10-11-36)9-4-12-38-18-7-8-19-22(15-18)29-16-30-26(19)32-23-13-17(33-34-23)14-24(37)31-21-6-3-5-20(27)25(21)28/h3,5-8,13,15-16,36H,2,4,9-12,14H2,1H3,(H,31,37)(H2,29,30,32,33,34).
What are the key properties of N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide?
N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide has a molecular weight of 525.50 g/mol, XLogP of 3.10, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide is sourced from PubChem (CID 16221341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).