2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide

C29H28FN7O — CID 162677754

IUPAC2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)cn1
InChIInChI=1S/C29H28FN7O/c1-36(2)12-13-37-18-22(17-33-37)21-8-11-26-27(15-21)31-19-32-29(26)35-24-9-6-20(7-10-24)14-28(38)34-25-5-3-4-23(30)16-25/h3-11,15-19H,12-14H2,1-2H3,(H,34,38)(H,31,32,35)
InChIKeyVZHXJVNJRSZPPN-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.12
Rot. Bonds9

About 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide

2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide (PubChem CID 162677754) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
PubChem CID162677754
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
SMILESCN(C)CCn1cc(-c2ccc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)cn1
InChIInChI=1S/C29H28FN7O/c1-36(2)12-13-37-18-22(17-33-37)21-8-11-26-27(15-21)31-19-32-29(26)35-24-9-6-20(7-10-24)14-28(38)34-25-5-3-4-23(30)16-25/h3-11,15-19H,12-14H2,1-2H3,(H,34,38)(H,31,32,35)
InChIKeyVZHXJVNJRSZPPN-UHFFFAOYSA-N
XLogP5.12
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide (CID 162677754) is 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide is CN(C)CCn1cc(-c2ccc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)cn1.
What is the InChIKey of 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VZHXJVNJRSZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-36(2)12-13-37-18-22(17-33-37)21-8-11-26-27(15-21)31-19-32-29(26)35-24-9-6-20(7-10-24)14-28(38)34-25-5-3-4-23(30)16-25/h3-11,15-19H,12-14H2,1-2H3,(H,34,38)(H,31,32,35).
What are the key properties of 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 509.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinazolin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 162677754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).