2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine

C20H16ClN5S — CID 10271923

IUPAC2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESClc1ccccc1Sc1nc(Nc2cc(C3CC3)[nH]n2)c2ccccc2n1
InChIInChI=1S/C20H16ClN5S/c21-14-6-2-4-8-17(14)27-20-22-15-7-3-1-5-13(15)19(24-20)23-18-11-16(25-26-18)12-9-10-12/h1-8,11-12H,9-10H2,(H2,22,23,24,25,26)
InChIKeyIKAXPNZUQAKXKE-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.78
Rot. Bonds5

About 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine

2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 10271923) has the molecular formula C20H16ClN5S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID10271923
Molecular FormulaC20H16ClN5S
Molecular Weight393.90 g/mol
Exact Mass393.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESClc1ccccc1Sc1nc(Nc2cc(C3CC3)[nH]n2)c2ccccc2n1
InChIInChI=1S/C20H16ClN5S/c21-14-6-2-4-8-17(14)27-20-22-15-7-3-1-5-13(15)19(24-20)23-18-11-16(25-26-18)12-9-10-12/h1-8,11-12H,9-10H2,(H2,22,23,24,25,26)
InChIKeyIKAXPNZUQAKXKE-UHFFFAOYSA-N
XLogP5.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 10271923) is 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine is Clc1ccccc1Sc1nc(Nc2cc(C3CC3)[nH]n2)c2ccccc2n1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The InChIKey is IKAXPNZUQAKXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5S/c21-14-6-2-4-8-17(14)27-20-22-15-7-3-1-5-13(15)19(24-20)23-18-11-16(25-26-18)12-9-10-12/h1-8,11-12H,9-10H2,(H2,22,23,24,25,26).
What are the key properties of 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine?
2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 393.90 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 10271923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).