5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile

C29H35N7 — CID 176963226

IUPAC5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(c2ccc3[nH]nc(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)c3c2)CC2(CC2)C1
InChIInChI=1S/C29H35N7/c30-19-29(17-28(18-29)8-9-28)22-6-7-24-23(14-22)27(34-33-24)25-15-26(32-20-31-25)36-12-10-35(11-13-36)16-21-4-2-1-3-5-21/h6-7,14-15,20-21H,1-5,8-13,16-18H2,(H,33,34)
InChIKeyJBWDFIGIBHPEHU-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.06
Rot. Bonds5

About 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile

5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 176963226) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID176963226
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(c2ccc3[nH]nc(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)c3c2)CC2(CC2)C1
InChIInChI=1S/C29H35N7/c30-19-29(17-28(18-29)8-9-28)22-6-7-24-23(14-22)27(34-33-24)25-15-26(32-20-31-25)36-12-10-35(11-13-36)16-21-4-2-1-3-5-21/h6-7,14-15,20-21H,1-5,8-13,16-18H2,(H,33,34)
InChIKeyJBWDFIGIBHPEHU-UHFFFAOYSA-N
XLogP5.06
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]spiro[2.3]hexane-5-carbonitrile
CID 176963128
3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-spiro[2.2]pentan-2-yl-1H-indazole
CID 176963171
3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165137965
3-[6-(azetidin-1-yl)pyrimidin-4-yl]-5-ethoxy-1H-indazole
CID 165138004
3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171080308
[(3R)-1-[6-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 90398462
3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-(2-methylprop-1-enyl)-1H-indazole
CID 90398553
4-[6-[5-[(1-methylcyclopropyl)methyl]-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 130414249
ethane;5-(1-methylcyclopropyl)oxy-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazole;molecular hydrogen;hydrofluoride
CID 144694928
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 156867090
3-[3-[6-(4-oxa-9-azadispiro[2.1.25.33]decan-9-yl)pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
CID 144694420
4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
CID 118652680

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile (CID 176963226) is 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile is N#CC1(c2ccc3[nH]nc(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)c3c2)CC2(CC2)C1.
What is the InChIKey of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is JBWDFIGIBHPEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c30-19-29(17-28(18-29)8-9-28)22-6-7-24-23(14-22)27(34-33-24)25-15-26(32-20-31-25)36-12-10-35(11-13-36)16-21-4-2-1-3-5-21/h6-7,14-15,20-21H,1-5,8-13,16-18H2,(H,33,34).
What are the key properties of 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile?
5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 481.65 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 176963226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).