N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide

C22H18ClN9 — CID 145483334

IUPACN'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide
SMILESN/N=C(\N)c1ccccc1-c1nc2c(Cl)cccc2cc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C22H18ClN9/c23-16-7-3-4-12-8-13(9-26-21-19-22(28-10-27-19)30-11-29-21)17(31-18(12)16)14-5-1-2-6-15(14)20(24)32-25/h1-8,10-11H,9,25H2,(H2,24,32)(H2,26,27,28,29,30)
InChIKeyWSCZETNMUXTTLX-UHFFFAOYSA-N
MW443.90 g/mol
LogP3.41
Rot. Bonds5

About N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide

N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide (PubChem CID 145483334) has the molecular formula C22H18ClN9 and a molecular weight of 443.90 g/mol. Its IUPAC name is N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide
PubChem CID145483334
Molecular FormulaC22H18ClN9
Molecular Weight443.90 g/mol
Exact Mass443.14
IUPAC NameN'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide
SMILESN/N=C(\N)c1ccccc1-c1nc2c(Cl)cccc2cc1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C22H18ClN9/c23-16-7-3-4-12-8-13(9-26-21-19-22(28-10-27-19)30-11-29-21)17(31-18(12)16)14-5-1-2-6-15(14)20(24)32-25/h1-8,10-11H,9,25H2,(H2,24,32)(H2,26,27,28,29,30)
InChIKeyWSCZETNMUXTTLX-UHFFFAOYSA-N
XLogP3.41
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide?
The IUPAC name of N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide (CID 145483334) is N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide is N/N=C(\N)c1ccccc1-c1nc2c(Cl)cccc2cc1CNc1ncnc2nc[nH]c12.
What is the InChIKey of N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide?
The InChIKey is WSCZETNMUXTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN9/c23-16-7-3-4-12-8-13(9-26-21-19-22(28-10-27-19)30-11-29-21)17(31-18(12)16)14-5-1-2-6-15(14)20(24)32-25/h1-8,10-11H,9,25H2,(H2,24,32)(H2,26,27,28,29,30).
What are the key properties of N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide?
N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide has a molecular weight of 443.90 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 145483334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).