N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine

C20H14ClN7S — CID 44529819

IUPACN-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1nc2c(Nc3nc(-c4ccncc4)cs3)ncnc2n1-c1ccccc1Cl
InChIInChI=1S/C20H14ClN7S/c1-12-25-17-18(27-20-26-15(10-29-20)13-6-8-22-9-7-13)23-11-24-19(17)28(12)16-5-3-2-4-14(16)21/h2-11H,1H3,(H,23,24,26,27)
InChIKeyZUPZMCCOELAZMR-UHFFFAOYSA-N
MW419.90 g/mol
LogP5.04
Rot. Bonds4

About N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine

N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (PubChem CID 44529819) has the molecular formula C20H14ClN7S and a molecular weight of 419.90 g/mol. Its IUPAC name is N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
PubChem CID44529819
Molecular FormulaC20H14ClN7S
Molecular Weight419.90 g/mol
Exact Mass419.07
IUPAC NameN-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
SMILESCc1nc2c(Nc3nc(-c4ccncc4)cs3)ncnc2n1-c1ccccc1Cl
InChIInChI=1S/C20H14ClN7S/c1-12-25-17-18(27-20-26-15(10-29-20)13-6-8-22-9-7-13)23-11-24-19(17)28(12)16-5-3-2-4-14(16)21/h2-11H,1H3,(H,23,24,26,27)
InChIKeyZUPZMCCOELAZMR-UHFFFAOYSA-N
XLogP5.04
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine (CID 44529819) is N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is Cc1nc2c(Nc3nc(-c4ccncc4)cs3)ncnc2n1-c1ccccc1Cl.
What is the InChIKey of N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
The InChIKey is ZUPZMCCOELAZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN7S/c1-12-25-17-18(27-20-26-15(10-29-20)13-6-8-22-9-7-13)23-11-24-19(17)28(12)16-5-3-2-4-14(16)21/h2-11H,1H3,(H,23,24,26,27).
What are the key properties of N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine?
N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine has a molecular weight of 419.90 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chlorophenyl)-8-methylpurin-6-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 44529819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).