4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile

C33H43ClN8O3 — CID 166543285

IUPAC4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile
SMILES[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(CC3COCCO3)C[C@]2(C)CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C#N
InChIInChI=1S/C33H43ClN8O3/c1-5-27(43)40-19-33(20-40)12-22(13-33)42-26(15-36)29(28-24(14-35)25(37)11-21(3)30(28)34)31(38-42)41-8-7-39(18-32(41,4)6-2)16-23-17-44-9-10-45-23/h5,11,14,22-23,35H,1,6-10,12-13,16-20,37H2,2-4H3/b35-14+/t23?,32-/m0/s1
InChIKeyAADJNEJXYPBUDJ-AHBOCYLISA-N
MW635.21 g/mol
LogP4.02
Rot. Bonds8

About 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile

4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile (PubChem CID 166543285) has the molecular formula C33H43ClN8O3 and a molecular weight of 635.21 g/mol. Its IUPAC name is 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile
PubChem CID166543285
Molecular FormulaC33H43ClN8O3
Molecular Weight635.21 g/mol
Exact Mass634.31
IUPAC Name4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile
SMILES[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(CC3COCCO3)C[C@]2(C)CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C#N
InChIInChI=1S/C33H43ClN8O3/c1-5-27(43)40-19-33(20-40)12-22(13-33)42-26(15-36)29(28-24(14-35)25(37)11-21(3)30(28)34)31(38-42)41-8-7-39(18-32(41,4)6-2)16-23-17-44-9-10-45-23/h5,11,14,22-23,35H,1,6-10,12-13,16-20,37H2,2-4H3/b35-14+/t23?,32-/m0/s1
InChIKeyAADJNEJXYPBUDJ-AHBOCYLISA-N
XLogP4.02
TPSA136.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.21
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543232
(E)-1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-chloroprop-2-en-1-one
CID 166543358
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542910
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543207
acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543520
1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543087
1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 166542981
4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane
CID 166542485
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156512537
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543642
3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline
CID 166543447
tert-butyl 4-[3-[(2S)-4-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-2-methylpiperazin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266322

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile?
The IUPAC name of 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile (CID 166543285) is 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile is [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(CC3COCCO3)C[C@]2(C)CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C#N.
What is the InChIKey of 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile?
The InChIKey is AADJNEJXYPBUDJ-AHBOCYLISA-N. The full InChI is InChI=1S/C33H43ClN8O3/c1-5-27(43)40-19-33(20-40)12-22(13-33)42-26(15-36)29(28-24(14-35)25(37)11-21(3)30(28)34)31(38-42)41-8-7-39(18-32(41,4)6-2)16-23-17-44-9-10-45-23/h5,11,14,22-23,35H,1,6-10,12-13,16-20,37H2,2-4H3/b35-14+/t23?,32-/m0/s1.
What are the key properties of 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile?
4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile has a molecular weight of 635.21 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 166543285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).