1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid

C23H18N6O2 — CID 137387509

IUPAC1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C23H18N6O2/c1-29-19-11-16(3-2-15(19)10-20(29)23(30)31)22-24-9-8-21(28-22)27-18-6-4-14(5-7-18)17-12-25-26-13-17/h2-13H,1H3,(H,25,26)(H,30,31)(H,24,27,28)
InChIKeySJOXQNFZDXPUIM-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.47
Rot. Bonds5

About 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid

1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid (PubChem CID 137387509) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid
PubChem CID137387509
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C23H18N6O2/c1-29-19-11-16(3-2-15(19)10-20(29)23(30)31)22-24-9-8-21(28-22)27-18-6-4-14(5-7-18)17-12-25-26-13-17/h2-13H,1H3,(H,25,26)(H,30,31)(H,24,27,28)
InChIKeySJOXQNFZDXPUIM-UHFFFAOYSA-N
XLogP4.47
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid (CID 137387509) is 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid is Cn1c(C(=O)O)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid?
The InChIKey is SJOXQNFZDXPUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-29-19-11-16(3-2-15(19)10-20(29)23(30)31)22-24-9-8-21(28-22)27-18-6-4-14(5-7-18)17-12-25-26-13-17/h2-13H,1H3,(H,25,26)(H,30,31)(H,24,27,28).
What are the key properties of 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid?
1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid has a molecular weight of 410.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indole-2-carboxylic acid is sourced from PubChem (CID 137387509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).