6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C26H29Cl2N7 — CID 134324770

IUPAC6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CN
InChIInChI=1S/C26H29Cl2N7/c1-15-10-17(5-8-24(15)34-9-3-4-19(34)12-29)23-14-31-25-22(13-30)33-35(26(25)32-23)16(2)20-7-6-18(27)11-21(20)28/h5-7,11,14-16,19,24H,3-4,8-10,12,29H2,1-2H3/t15-,16-,19+,24+/m1/s1
InChIKeyKTQMBKPWYIUHEO-NLFPWZOASA-N
MW510.47 g/mol
LogP5.22
Rot. Bonds5

About 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134324770) has the molecular formula C26H29Cl2N7 and a molecular weight of 510.47 g/mol. Its IUPAC name is 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134324770
Molecular FormulaC26H29Cl2N7
Molecular Weight510.47 g/mol
Exact Mass509.19
IUPAC Name6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CN
InChIInChI=1S/C26H29Cl2N7/c1-15-10-17(5-8-24(15)34-9-3-4-19(34)12-29)23-14-31-25-22(13-30)33-35(26(25)32-23)16(2)20-7-6-18(27)11-21(20)28/h5-7,11,14-16,19,24H,3-4,8-10,12,29H2,1-2H3/t15-,16-,19+,24+/m1/s1
InChIKeyKTQMBKPWYIUHEO-NLFPWZOASA-N
XLogP5.22
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Amdizalisib
CID 118981804
6-chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo(4,5-b)pyridine
CID 71454279
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
CID 89720345
1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166923
CCR4 antagonist 2
CID 134324842
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981589
4-Amino-6-((1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl)amino)pyrimidine-5-carbonitrile
CID 118981805
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3804160
Flx475
CID 134210715
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134324770) is 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CN.
What is the InChIKey of 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is KTQMBKPWYIUHEO-NLFPWZOASA-N. The full InChI is InChI=1S/C26H29Cl2N7/c1-15-10-17(5-8-24(15)34-9-3-4-19(34)12-29)23-14-31-25-22(13-30)33-35(26(25)32-23)16(2)20-7-6-18(27)11-21(20)28/h5-7,11,14-16,19,24H,3-4,8-10,12,29H2,1-2H3/t15-,16-,19+,24+/m1/s1.
What are the key properties of 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 510.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134324770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).