4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole

C20H22N7O2S- — CID 123150777

IUPAC4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole
SMILESN#CCc1cccc2c1ccn2-c1ccnc(NC2CCC(NNS(=O)[O-])CC2)n1
InChIInChI=1S/C20H23N7O2S/c21-11-8-14-2-1-3-18-17(14)10-13-27(18)19-9-12-22-20(24-19)23-15-4-6-16(7-5-15)25-26-30(28)29/h1-3,9-10,12-13,15-16,25-26H,4-8H2,(H,28,29)(H,22,23,24)/p-1
InChIKeyTZQXVQZVJQXAEN-UHFFFAOYSA-M
MW424.51 g/mol
LogP2.10
Rot. Bonds7

About 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole

4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole (PubChem CID 123150777) has the molecular formula C20H22N7O2S- and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole.

Molecular Properties

Compound Name4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole
PubChem CID123150777
Molecular FormulaC20H22N7O2S-
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole
SMILESN#CCc1cccc2c1ccn2-c1ccnc(NC2CCC(NNS(=O)[O-])CC2)n1
InChIInChI=1S/C20H23N7O2S/c21-11-8-14-2-1-3-18-17(14)10-13-27(18)19-9-12-22-20(24-19)23-15-4-6-16(7-5-15)25-26-30(28)29/h1-3,9-10,12-13,15-16,25-26H,4-8H2,(H,28,29)(H,22,23,24)/p-1
InChIKeyTZQXVQZVJQXAEN-UHFFFAOYSA-M
XLogP2.10
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole with MolForge

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Related Compounds

2-[1-[2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
CID 59743489
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
4-[[4-[4-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743509
2-[[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]methyl]isoindole-1,3-dione
CID 59743487
2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
CID 89431897
N-[4-[[4-[4-(1-cyanoethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 59743416
3-[4-[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50942837
N-[4-[[4-[4-[4-(2-cyanoacetyl)piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 50943666
N-[4-[[4-[4-(2-methylsulfonylethoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 59743420
3-[4-[1-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
CID 50944009
N-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]-N-methylmethanesulfonamide
CID 59743348
4-(4-butoxyindol-1-yl)-N-cyclohexylpyrimidin-2-amine
CID 143892911

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole?
The IUPAC name of 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole (CID 123150777) is 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole.
What is the SMILES notation for 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole?
The canonical SMILES for 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole is N#CCc1cccc2c1ccn2-c1ccnc(NC2CCC(NNS(=O)[O-])CC2)n1.
What is the InChIKey of 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole?
The InChIKey is TZQXVQZVJQXAEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N7O2S/c21-11-8-14-2-1-3-18-17(14)10-13-27(18)19-9-12-22-20(24-19)23-15-4-6-16(7-5-15)25-26-30(28)29/h1-3,9-10,12-13,15-16,25-26H,4-8H2,(H,28,29)(H,22,23,24)/p-1.
What are the key properties of 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole?
4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole has a molecular weight of 424.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-1-[2-[[4-(2-sulfinatohydrazinyl)cyclohexyl]amino]pyrimidin-4-yl]indole is sourced from PubChem (CID 123150777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).