propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate

C25H22N6O2 — CID 137379446

IUPACpropan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate
SMILESCC(C)OC(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C25H22N6O2/c1-15(2)33-25(32)22-11-17-3-4-18(12-21(17)30-22)24-26-10-9-23(31-24)29-20-7-5-16(6-8-20)19-13-27-28-14-19/h3-15,30H,1-2H3,(H,27,28)(H,26,29,31)
InChIKeyXHOTXBHNPPXRAF-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.32
Rot. Bonds6

About propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate

propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate (PubChem CID 137379446) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate
PubChem CID137379446
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Namepropan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate
SMILESCC(C)OC(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C25H22N6O2/c1-15(2)33-25(32)22-11-17-3-4-18(12-21(17)30-22)24-26-10-9-23(31-24)29-20-7-5-16(6-8-20)19-13-27-28-14-19/h3-15,30H,1-2H3,(H,27,28)(H,26,29,31)
InChIKeyXHOTXBHNPPXRAF-UHFFFAOYSA-N
XLogP5.32
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate (CID 137379446) is propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate is CC(C)OC(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.
What is the InChIKey of propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate?
The InChIKey is XHOTXBHNPPXRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-15(2)33-25(32)22-11-17-3-4-18(12-21(17)30-22)24-26-10-9-23(31-24)29-20-7-5-16(6-8-20)19-13-27-28-14-19/h3-15,30H,1-2H3,(H,27,28)(H,26,29,31).
What are the key properties of propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate?
propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 137379446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).