6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine

C23H28Cl2N6 — CID 134324891

IUPAC6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC4)[C@H](C)C3)cnc12
InChIInChI=1S/C23H28Cl2N6/c1-14-13-30(10-7-20(14)29-8-4-9-29)21-12-26-22-15(2)28-31(23(22)27-21)16(3)18-6-5-17(24)11-19(18)25/h5-6,11-12,14,16,20H,4,7-10,13H2,1-3H3/t14-,16-,20+/m1/s1
InChIKeyFBEBMWSKPAYCSV-KKVAFCGZSA-N
MW459.43 g/mol
LogP4.97
Rot. Bonds4

About 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine

6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 134324891) has the molecular formula C23H28Cl2N6 and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
PubChem CID134324891
Molecular FormulaC23H28Cl2N6
Molecular Weight459.43 g/mol
Exact Mass458.18
IUPAC Name6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC4)[C@H](C)C3)cnc12
InChIInChI=1S/C23H28Cl2N6/c1-14-13-30(10-7-20(14)29-8-4-9-29)21-12-26-22-15(2)28-31(23(22)27-21)16(3)18-6-5-17(24)11-19(18)25/h5-6,11-12,14,16,20H,4,7-10,13H2,1-3H3/t14-,16-,20+/m1/s1
InChIKeyFBEBMWSKPAYCSV-KKVAFCGZSA-N
XLogP4.97
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine (CID 134324891) is 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC4)[C@H](C)C3)cnc12.
What is the InChIKey of 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
The InChIKey is FBEBMWSKPAYCSV-KKVAFCGZSA-N. The full InChI is InChI=1S/C23H28Cl2N6/c1-14-13-30(10-7-20(14)29-8-4-9-29)21-12-26-22-15(2)28-31(23(22)27-21)16(3)18-6-5-17(24)11-19(18)25/h5-6,11-12,14,16,20H,4,7-10,13H2,1-3H3/t14-,16-,20+/m1/s1.
What are the key properties of 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine?
6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 459.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134324891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).