[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone

C26H23N7O — CID 137387533

IUPAC[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC1
InChIInChI=1S/C26H23N7O/c34-26(33-11-1-2-12-33)23-13-18-3-4-19(14-22(18)31-23)25-27-10-9-24(32-25)30-21-7-5-17(6-8-21)20-15-28-29-16-20/h3-10,13-16,31H,1-2,11-12H2,(H,28,29)(H,27,30,32)
InChIKeyLXXVCBSOBVXBGX-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.99
Rot. Bonds5

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

[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 137387533) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID137387533
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC1
InChIInChI=1S/C26H23N7O/c34-26(33-11-1-2-12-33)23-13-18-3-4-19(14-22(18)31-23)25-27-10-9-24(32-25)30-21-7-5-17(6-8-21)20-15-28-29-16-20/h3-10,13-16,31H,1-2,11-12H2,(H,28,29)(H,27,30,32)
InChIKeyLXXVCBSOBVXBGX-UHFFFAOYSA-N
XLogP4.99
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone (CID 137387533) is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC1.
What is the InChIKey of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LXXVCBSOBVXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c34-26(33-11-1-2-12-33)23-13-18-3-4-19(14-22(18)31-23)25-27-10-9-24(32-25)30-21-7-5-17(6-8-21)20-15-28-29-16-20/h3-10,13-16,31H,1-2,11-12H2,(H,28,29)(H,27,30,32).
What are the key properties of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone?
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 449.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 137387533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).