tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane

C66H93Cl2N19O8S3 — CID 159569915

About tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane

tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane (PubChem CID 159569915) has the molecular formula C66H93Cl2N19O8S3 and a molecular weight of 1447.70 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane
• PubChem CID: 159569915
• Molecular Formula: C66H93Cl2N19O8S3
• Molecular Weight: 1447.70 g/mol
• Exact Mass: 1445.60
• IUPAC Name: tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane
• SMILES: C1CCOCC1.C1CCOCC1.CC1(NC(=O)OC(C)(C)C)CCN(c2cnc3c(=S)[nH][nH]c3n2)CC1.COc1nccc(SC2=NCc3nc(N4CCC(C)(N)CC4)cnc32)c1Cl.COc1nccc(Sc2n[nH]c3nc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cnc23)c1Cl
• InChI: InChI=1S/C22H28ClN7O3S.C18H21ClN6OS.C16H24N6O2S.2C5H10O/c1-21(2,3)33-20(31)27-22(4)7-10-30(11-8-22)14-12-25-16-17(26-14)28-29-19(16)34-13-6-9-24-18(32-5)15(13)23;1-18(20)4-7-25(8-5-18)13-10-22-15-11(24-13)9-23-17(15)27-12-3-6-21-16(26-2)14(12)19;1-15(2,3)24-14(23)19-16(4)5-7-22(8-6-16)10-9-17-11-12(18-10)20-21-13(11)25;2*1-2-4-6-5-3-1/h6,9,12H,7-8,10-11H2,1-5H3,(H,27,31)(H,26,28,29);3,6,10H,4-5,7-9,20H2,1-2H3;9H,5-8H2,1-4H3,(H,19,23)(H2,18,20,21,25);2*1-5H2
• InChIKey: MHRKMGXQGDURSK-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 325.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.70
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane?

The IUPAC name of tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane (CID 159569915) is tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane.

What is the SMILES notation for tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane?

The canonical SMILES for tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane is C1CCOCC1.C1CCOCC1.CC1(NC(=O)OC(C)(C)C)CCN(c2cnc3c(=S)[nH][nH]c3n2)CC1.COc1nccc(SC2=NCc3nc(N4CCC(C)(N)CC4)cnc32)c1Cl.COc1nccc(Sc2n[nH]c3nc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cnc23)c1Cl.

What is the InChIKey of tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane?

The InChIKey is MHRKMGXQGDURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O3S.C18H21ClN6OS.C16H24N6O2S.2C5H10O/c1-21(2,3)33-20(31)27-22(4)7-10-30(11-8-22)14-12-25-16-17(26-14)28-29-19(16)34-13-6-9-24-18(32-5)15(13)23;1-18(20)4-7-25(8-5-18)13-10-22-15-11(24-13)9-23-17(15)27-12-3-6-21-16(26-2)14(12)19;1-15(2,3)24-14(23)19-16(4)5-7-22(8-6-16)10-9-17-11-12(18-10)20-21-13(11)25;2*1-2-4-6-5-3-1/h6,9,12H,7-8,10-11H2,1-5H3,(H,27,31)(H,26,28,29);3,6,10H,4-5,7-9,20H2,1-2H3;9H,5-8H2,1-4H3,(H,19,23)(H2,18,20,21,25);2*1-5H2.

What are the key properties of tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane?

tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane has a molecular weight of 1447.70 g/mol, XLogP of 12.62, 10 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-(3-sulfanylidene-1,2-dihydropyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]carbamate;1-[7-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;oxane is sourced from PubChem (CID 159569915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).