6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

C21H23Cl2N7O — CID 166631644

IUPAC6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESClc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1CCN(C2COC2)CC1
InChIInChI=1S/C21H23Cl2N7O/c22-16-7-13-9-24-21(27-18-10-25-30(20(18)23)14-1-2-14)26-17(13)8-19(16)29-5-3-28(4-6-29)15-11-31-12-15/h7-10,14-15H,1-6,11-12H2,(H,24,26,27)
InChIKeyVHWGHMXATMWDPG-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.73
Rot. Bonds5

About 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (PubChem CID 166631644) has the molecular formula C21H23Cl2N7O and a molecular weight of 460.37 g/mol. Its IUPAC name is 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
PubChem CID166631644
Molecular FormulaC21H23Cl2N7O
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC Name6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESClc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1CCN(C2COC2)CC1
InChIInChI=1S/C21H23Cl2N7O/c22-16-7-13-9-24-21(27-18-10-25-30(20(18)23)14-1-2-14)26-17(13)8-19(16)29-5-3-28(4-6-29)15-11-31-12-15/h7-10,14-15H,1-6,11-12H2,(H,24,26,27)
InChIKeyVHWGHMXATMWDPG-UHFFFAOYSA-N
XLogP3.73
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The IUPAC name of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (CID 166631644) is 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.
What is the SMILES notation for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The canonical SMILES for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is Clc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1CCN(C2COC2)CC1.
What is the InChIKey of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The InChIKey is VHWGHMXATMWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O/c22-16-7-13-9-24-21(27-18-10-25-30(20(18)23)14-1-2-14)26-17(13)8-19(16)29-5-3-28(4-6-29)15-11-31-12-15/h7-10,14-15H,1-6,11-12H2,(H,24,26,27).
What are the key properties of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine has a molecular weight of 460.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 166631644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).