4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C26H27N7O — CID 155925386

IUPAC4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1
InChIInChI=1S/C26H27N7O/c1-17-13-19(15-27)14-18(2)25(17)34-24-7-10-28-26(30-24)29-20-8-11-33(12-9-20)16-23-21-5-3-4-6-22(21)31-32-23/h3-7,10,13-14,20H,8-9,11-12,16H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyWFEQHSDDJMELAD-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.71
Rot. Bonds6

About 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 155925386) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID155925386
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1
InChIInChI=1S/C26H27N7O/c1-17-13-19(15-27)14-18(2)25(17)34-24-7-10-28-26(30-24)29-20-8-11-33(12-9-20)16-23-21-5-3-4-6-22(21)31-32-23/h3-7,10,13-14,20H,8-9,11-12,16H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyWFEQHSDDJMELAD-UHFFFAOYSA-N
XLogP4.71
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 155925386) is 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3[nH]nc4ccccc34)CC2)n1.
What is the InChIKey of 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is WFEQHSDDJMELAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-17-13-19(15-27)14-18(2)25(17)34-24-7-10-28-26(30-24)29-20-8-11-33(12-9-20)16-23-21-5-3-4-6-22(21)31-32-23/h3-7,10,13-14,20H,8-9,11-12,16H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 453.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 155925386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).