1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile

C27H24N8 — CID 178082174

IUPAC1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2-c2ncc(-c3cnn(C4CCNCC4)c3)c(Nc3ccccc3)n2)c1
InChIInChI=1S/C27H24N8/c28-15-19-6-7-25-20(14-19)10-13-34(25)27-30-17-24(26(33-27)32-22-4-2-1-3-5-22)21-16-31-35(18-21)23-8-11-29-12-9-23/h1-7,10,13-14,16-18,23,29H,8-9,11-12H2,(H,30,32,33)
InChIKeyVZKUKIBRTHMFCK-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.82
Rot. Bonds5

About 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile

1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile (PubChem CID 178082174) has the molecular formula C27H24N8 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
PubChem CID178082174
Molecular FormulaC27H24N8
Molecular Weight460.55 g/mol
Exact Mass460.21
IUPAC Name1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2-c2ncc(-c3cnn(C4CCNCC4)c3)c(Nc3ccccc3)n2)c1
InChIInChI=1S/C27H24N8/c28-15-19-6-7-25-20(14-19)10-13-34(25)27-30-17-24(26(33-27)32-22-4-2-1-3-5-22)21-16-31-35(18-21)23-8-11-29-12-9-23/h1-7,10,13-14,16-18,23,29H,8-9,11-12H2,(H,30,32,33)
InChIKeyVZKUKIBRTHMFCK-UHFFFAOYSA-N
XLogP4.82
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
The IUPAC name of 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile (CID 178082174) is 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile.
What is the SMILES notation for 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
The canonical SMILES for 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2-c2ncc(-c3cnn(C4CCNCC4)c3)c(Nc3ccccc3)n2)c1.
What is the InChIKey of 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
The InChIKey is VZKUKIBRTHMFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8/c28-15-19-6-7-25-20(14-19)10-13-34(25)27-30-17-24(26(33-27)32-22-4-2-1-3-5-22)21-16-31-35(18-21)23-8-11-29-12-9-23/h1-7,10,13-14,16-18,23,29H,8-9,11-12H2,(H,30,32,33).
What are the key properties of 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile has a molecular weight of 460.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-anilino-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile is sourced from PubChem (CID 178082174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).