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

C22H28ClN7O3S — CID 146641625

IUPACtert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nccc(Sc2n[nH]c3nc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cnc23)c1Cl
InChIInChI=1S/C22H28ClN7O3S/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/h6,9,12H,7-8,10-11H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyCYLBDJVFBANXSA-UHFFFAOYSA-N
MW506.03 g/mol
LogP4.44
Rot. Bonds5

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-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 146641625) has the molecular formula C22H28ClN7O3S and a molecular weight of 506.03 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.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID146641625
Molecular FormulaC22H28ClN7O3S
Molecular Weight506.03 g/mol
Exact Mass505.17
IUPAC Nametert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nccc(Sc2n[nH]c3nc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cnc23)c1Cl
InChIInChI=1S/C22H28ClN7O3S/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/h6,9,12H,7-8,10-11H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyCYLBDJVFBANXSA-UHFFFAOYSA-N
XLogP4.44
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
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 (CID 146641625) 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.
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?
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 is 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?
The InChIKey is CYLBDJVFBANXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O3S/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/h6,9,12H,7-8,10-11H2,1-5H3,(H,27,31)(H,26,28,29).
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-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 506.03 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 146641625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).