3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide

C21H17ClN6O — CID 134816434

IUPAC3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C21H17ClN6O/c22-14-6-7-16-15(9-14)21(25-18-10-17(27-28-18)11-4-5-11)26-20(24-16)13-3-1-2-12(8-13)19(23)29/h1-3,6-11H,4-5H2,(H2,23,29)(H2,24,25,26,27,28)
InChIKeyWKDGTLAIOANTRH-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.39
Rot. Bonds5

About 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide

3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide (PubChem CID 134816434) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide.

Molecular Properties

Compound Name3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide
PubChem CID134816434
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC Name3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C21H17ClN6O/c22-14-6-7-16-15(9-14)21(25-18-10-17(27-28-18)11-4-5-11)26-20(24-16)13-3-1-2-12(8-13)19(23)29/h1-3,6-11H,4-5H2,(H2,23,29)(H2,24,25,26,27,28)
InChIKeyWKDGTLAIOANTRH-UHFFFAOYSA-N
XLogP4.39
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide?
The IUPAC name of 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide (CID 134816434) is 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide.
What is the SMILES notation for 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide?
The canonical SMILES for 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide is NC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide?
The InChIKey is WKDGTLAIOANTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O/c22-14-6-7-16-15(9-14)21(25-18-10-17(27-28-18)11-4-5-11)26-20(24-16)13-3-1-2-12(8-13)19(23)29/h1-3,6-11H,4-5H2,(H2,23,29)(H2,24,25,26,27,28).
What are the key properties of 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide?
3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide has a molecular weight of 404.86 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide is sourced from PubChem (CID 134816434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).