N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine

C21H16N6S — CID 108779625

IUPACN-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine
SMILESCc1ccccc1-c1nc(-c2ccc(Nc3ncnc4nc[nH]c34)cc2)cs1
InChIInChI=1S/C21H16N6S/c1-13-4-2-3-5-16(13)21-27-17(10-28-21)14-6-8-15(9-7-14)26-20-18-19(23-11-22-18)24-12-25-20/h2-12H,1H3,(H2,22,23,24,25,26)
InChIKeyKRAUAQSUBPOTJS-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.20
Rot. Bonds4

About N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine

N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine (PubChem CID 108779625) has the molecular formula C21H16N6S and a molecular weight of 384.47 g/mol. Its IUPAC name is N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine
PubChem CID108779625
Molecular FormulaC21H16N6S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC NameN-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine
SMILESCc1ccccc1-c1nc(-c2ccc(Nc3ncnc4nc[nH]c34)cc2)cs1
InChIInChI=1S/C21H16N6S/c1-13-4-2-3-5-16(13)21-27-17(10-28-21)14-6-8-15(9-7-14)26-20-18-19(23-11-22-18)24-12-25-20/h2-12H,1H3,(H2,22,23,24,25,26)
InChIKeyKRAUAQSUBPOTJS-UHFFFAOYSA-N
XLogP5.20
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-7H-purin-6-amine
CID 108772051
1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
CID 108778162
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-6-phenylpyridazin-3-amine
CID 108779606
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
CID 108775233
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
2-chloro-6-methyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]pyrimidin-4-amine
CID 108779624
4-(7H-purin-6-ylamino)benzenesulfonic acid
CID 22147127
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]pyrimidin-4-amine
CID 108779643
N-(7H-purin-6-yl)-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 108777079
2-(2-methylphenoxy)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108748059
3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 118478772
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748089

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine?
The IUPAC name of N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine (CID 108779625) is N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine.
What is the SMILES notation for N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine?
The canonical SMILES for N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine is Cc1ccccc1-c1nc(-c2ccc(Nc3ncnc4nc[nH]c34)cc2)cs1.
What is the InChIKey of N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine?
The InChIKey is KRAUAQSUBPOTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S/c1-13-4-2-3-5-16(13)21-27-17(10-28-21)14-6-8-15(9-7-14)26-20-18-19(23-11-22-18)24-12-25-20/h2-12H,1H3,(H2,22,23,24,25,26).
What are the key properties of N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine?
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine has a molecular weight of 384.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine is sourced from PubChem (CID 108779625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).