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

C24H17N7S — CID 137387738

IUPACN-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESc1cc(Nc2ccc(-c3cn[nH]c3)cc2)nc(-c2ccc3cc(-c4nccs4)[nH]c3c2)n1
InChIInChI=1S/C24H17N7S/c1-2-17(12-20-16(1)11-21(30-20)24-26-9-10-32-24)23-25-8-7-22(31-23)29-19-5-3-15(4-6-19)18-13-27-28-14-18/h1-14,30H,(H,27,28)(H,25,29,31)
InChIKeyYVEPENHKBBPYMN-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.88
Rot. Bonds5

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

N-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (PubChem CID 137387738) has the molecular formula C24H17N7S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
PubChem CID137387738
Molecular FormulaC24H17N7S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC NameN-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
SMILESc1cc(Nc2ccc(-c3cn[nH]c3)cc2)nc(-c2ccc3cc(-c4nccs4)[nH]c3c2)n1
InChIInChI=1S/C24H17N7S/c1-2-17(12-20-16(1)11-21(30-20)24-26-9-10-32-24)23-25-8-7-22(31-23)29-19-5-3-15(4-6-19)18-13-27-28-14-18/h1-14,30H,(H,27,28)(H,25,29,31)
InChIKeyYVEPENHKBBPYMN-UHFFFAOYSA-N
XLogP5.88
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[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-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine (CID 137387738) is N-[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-[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-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine is c1cc(Nc2ccc(-c3cn[nH]c3)cc2)nc(-c2ccc3cc(-c4nccs4)[nH]c3c2)n1.
What is the InChIKey of N-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
The InChIKey is YVEPENHKBBPYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7S/c1-2-17(12-20-16(1)11-21(30-20)24-26-9-10-32-24)23-25-8-7-22(31-23)29-19-5-3-15(4-6-19)18-13-27-28-14-18/h1-14,30H,(H,27,28)(H,25,29,31).
What are the key properties of N-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine?
N-[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 435.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 137387738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).