1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C27H30Cl2N6O2 — CID 134325033

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134325033) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134325033
• Molecular Formula: C27H30Cl2N6O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CCN(CC1(O)COC1)C1CC=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C
• InChI: InChI=1S/C27H30Cl2N6O2/c1-4-34(13-27(36)14-37-15-27)24-8-5-18(9-16(24)2)23-12-31-25-22(11-30)33-35(26(25)32-23)17(3)20-7-6-19(28)10-21(20)29/h5-7,10,12,16-17,24,36H,4,8-9,13-15H2,1-3H3/t16?,17-,24?/m1/s1
• InChIKey: APWXEHQAJMCQTP-VTPMOLMCSA-N
• XLogP: 4.88
• TPSA: 100.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134325033) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CCN(CC1(O)COC1)C1CC=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1C.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The InChIKey is APWXEHQAJMCQTP-VTPMOLMCSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2/c1-4-34(13-27(36)14-37-15-27)24-8-5-18(9-16(24)2)23-12-31-25-22(11-30)33-35(26(25)32-23)17(3)20-7-6-19(28)10-21(20)29/h5-7,10,12,16-17,24,36H,4,8-9,13-15H2,1-3H3/t16?,17-,24?/m1/s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 541.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134325033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).