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

C25H19N7OS — CID 137387572

IUPACN-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESCOc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H19N7OS/c1-33-22-12-18(4-5-19(22)17-13-28-29-14-17)30-23-6-7-26-24(32-23)16-3-2-15-10-21(31-20(15)11-16)25-27-8-9-34-25/h2-14,31H,1H3,(H,28,29)(H,26,30,32)
InChIKeyWKQAXJGBWFFPJC-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.89
Rot. Bonds6

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

N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (PubChem CID 137387572) has the molecular formula C25H19N7OS and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[3-methoxy-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-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
PubChem CID137387572
Molecular FormulaC25H19N7OS
Molecular Weight465.54 g/mol
Exact Mass465.14
IUPAC NameN-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESCOc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H19N7OS/c1-33-22-12-18(4-5-19(22)17-13-28-29-14-17)30-23-6-7-26-24(32-23)16-3-2-15-10-21(31-20(15)11-16)25-27-8-9-34-25/h2-14,31H,1H3,(H,28,29)(H,26,30,32)
InChIKeyWKQAXJGBWFFPJC-UHFFFAOYSA-N
XLogP5.89
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-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-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (CID 137387572) is N-[3-methoxy-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-methoxy-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-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is COc1cc(Nc2ccnc(-c3ccc4cc(-c5nccs5)[nH]c4c3)n2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The InChIKey is WKQAXJGBWFFPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7OS/c1-33-22-12-18(4-5-19(22)17-13-28-29-14-17)30-23-6-7-26-24(32-23)16-3-2-15-10-21(31-20(15)11-16)25-27-8-9-34-25/h2-14,31H,1H3,(H,28,29)(H,26,30,32).
What are the key properties of N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
N-[3-methoxy-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 465.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-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 137387572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).