(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C25H17ClN8O — CID 137387474

IUPAC(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)n1ccnc1Cl
InChIInChI=1S/C25H17ClN8O/c26-25-28-9-10-34(25)24(35)21-11-16-1-2-17(12-20(16)32-21)23-27-8-7-22(33-23)31-19-5-3-15(4-6-19)18-13-29-30-14-18/h1-14,32H,(H,29,30)(H,27,31,33)
InChIKeyKKWXBHUOCXJTDB-UHFFFAOYSA-N
MW480.92 g/mol
LogP5.30
Rot. Bonds5

About (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387474) has the molecular formula C25H17ClN8O and a molecular weight of 480.92 g/mol. Its IUPAC name is (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387474
Molecular FormulaC25H17ClN8O
Molecular Weight480.92 g/mol
Exact Mass480.12
IUPAC Name(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)n1ccnc1Cl
InChIInChI=1S/C25H17ClN8O/c26-25-28-9-10-34(25)24(35)21-11-16-1-2-17(12-20(16)32-21)23-27-8-7-22(33-23)31-19-5-3-15(4-6-19)18-13-29-30-14-18/h1-14,32H,(H,29,30)(H,27,31,33)
InChIKeyKKWXBHUOCXJTDB-UHFFFAOYSA-N
XLogP5.30
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387474) is (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)n1ccnc1Cl.
What is the InChIKey of (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is KKWXBHUOCXJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN8O/c26-25-28-9-10-34(25)24(35)21-11-16-1-2-17(12-20(16)32-21)23-27-8-7-22(33-23)31-19-5-3-15(4-6-19)18-13-29-30-14-18/h1-14,32H,(H,29,30)(H,27,31,33).
What are the key properties of (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 480.92 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).