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

C25H19N7S — CID 137387451

IUPAC2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1c(-c2nccs2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C25H19N7S/c1-32-21-13-18(3-2-17(21)12-22(32)25-27-10-11-33-25)24-26-9-8-23(31-24)30-20-6-4-16(5-7-20)19-14-28-29-15-19/h2-15H,1H3,(H,28,29)(H,26,30,31)
InChIKeyPLULAHDFFIQRBV-UHFFFAOYSA-N
MW449.54 g/mol
LogP5.89
Rot. Bonds5

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

2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 137387451) has the molecular formula C25H19N7S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID137387451
Molecular FormulaC25H19N7S
Molecular Weight449.54 g/mol
Exact Mass449.14
IUPAC Name2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1c(-c2nccs2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C25H19N7S/c1-32-21-13-18(3-2-17(21)12-22(32)25-27-10-11-33-25)24-26-9-8-23(31-24)30-20-6-4-16(5-7-20)19-14-28-29-15-19/h2-15H,1H3,(H,28,29)(H,26,30,31)
InChIKeyPLULAHDFFIQRBV-UHFFFAOYSA-N
XLogP5.89
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 137387451) is 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1c(-c2nccs2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is PLULAHDFFIQRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7S/c1-32-21-13-18(3-2-17(21)12-22(32)25-27-10-11-33-25)24-26-9-8-23(31-24)30-20-6-4-16(5-7-20)19-14-28-29-15-19/h2-15H,1H3,(H,28,29)(H,26,30,31).
What are the key properties of 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 449.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 137387451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).