N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine

C25H19N7S — CID 153159821

IUPACN-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H19N7S/c1-15-10-19(4-5-20(15)18-13-28-29-14-18)30-23-6-7-26-24(32-23)17-3-2-16-11-22(31-21(16)12-17)25-27-8-9-33-25/h2-14,31H,1H3,(H,28,29)(H,26,30,32)
InChIKeyWCDFORDSOQXEKV-UHFFFAOYSA-N
MW449.54 g/mol
LogP6.19
Rot. Bonds5

About N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine

N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (PubChem CID 153159821) has the molecular formula C25H19N7S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
PubChem CID153159821
Molecular FormulaC25H19N7S
Molecular Weight449.54 g/mol
Exact Mass449.14
IUPAC NameN-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H19N7S/c1-15-10-19(4-5-20(15)18-13-28-29-14-18)30-23-6-7-26-24(32-23)17-3-2-16-11-22(31-21(16)12-17)25-27-8-9-33-25/h2-14,31H,1H3,(H,28,29)(H,26,30,32)
InChIKeyWCDFORDSOQXEKV-UHFFFAOYSA-N
XLogP6.19
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (CID 153159821) is N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is Cc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The InChIKey is WCDFORDSOQXEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7S/c1-15-10-19(4-5-20(15)18-13-28-29-14-18)30-23-6-7-26-24(32-23)17-3-2-16-11-22(31-21(16)12-17)25-27-8-9-33-25/h2-14,31H,1H3,(H,28,29)(H,26,30,32).
What are the key properties of N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine has a molecular weight of 449.54 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is sourced from PubChem (CID 153159821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).