6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine

C22H23Cl2N7O — CID 162748067

IUPAC6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine
SMILESClc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1C[C@@H]2C[C@H]1CN2C1COC1
InChIInChI=1S/C22H23Cl2N7O/c23-17-3-12-6-25-22(28-19-7-26-31(21(19)24)13-1-2-13)27-18(12)5-20(17)30-9-14-4-15(30)8-29(14)16-10-32-11-16/h3,5-7,13-16H,1-2,4,8-11H2,(H,25,27,28)/t14-,15-/m0/s1
InChIKeyYMIWYEPLJVKYOH-GJZGRUSLSA-N
MW472.38 g/mol
LogP3.87
Rot. Bonds5

About 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine

6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine (PubChem CID 162748067) has the molecular formula C22H23Cl2N7O and a molecular weight of 472.38 g/mol. Its IUPAC name is 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine
PubChem CID162748067
Molecular FormulaC22H23Cl2N7O
Molecular Weight472.38 g/mol
Exact Mass471.13
IUPAC Name6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine
SMILESClc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1C[C@@H]2C[C@H]1CN2C1COC1
InChIInChI=1S/C22H23Cl2N7O/c23-17-3-12-6-25-22(28-19-7-26-31(21(19)24)13-1-2-13)27-18(12)5-20(17)30-9-14-4-15(30)8-29(14)16-10-32-11-16/h3,5-7,13-16H,1-2,4,8-11H2,(H,25,27,28)/t14-,15-/m0/s1
InChIKeyYMIWYEPLJVKYOH-GJZGRUSLSA-N
XLogP3.87
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine?
The IUPAC name of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine (CID 162748067) is 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine.
What is the SMILES notation for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine?
The canonical SMILES for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine is Clc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1C[C@@H]2C[C@H]1CN2C1COC1.
What is the InChIKey of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine?
The InChIKey is YMIWYEPLJVKYOH-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H23Cl2N7O/c23-17-3-12-6-25-22(28-19-7-26-31(21(19)24)13-1-2-13)27-18(12)5-20(17)30-9-14-4-15(30)8-29(14)16-10-32-11-16/h3,5-7,13-16H,1-2,4,8-11H2,(H,25,27,28)/t14-,15-/m0/s1.
What are the key properties of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine?
6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine has a molecular weight of 472.38 g/mol, XLogP of 3.87, 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-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinazolin-2-amine is sourced from PubChem (CID 162748067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).