tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C27H36ClN7O4S — CID 142484729

IUPACtert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nccc(Sc2nn(C3CCCCO3)c3nc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cnc23)c1Cl
InChIInChI=1S/C27H36ClN7O4S/c1-26(2,3)39-25(36)32-27(4)10-13-34(14-11-27)18-16-30-21-22(31-18)35(19-8-6-7-15-38-19)33-24(21)40-17-9-12-29-23(37-5)20(17)28/h9,12,16,19H,6-8,10-11,13-15H2,1-5H3,(H,32,36)
InChIKeySMFVIRBCIAZFBI-UHFFFAOYSA-N
MW590.15 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142484729) has the molecular formula C27H36ClN7O4S and a molecular weight of 590.15 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)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]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID142484729
Molecular FormulaC27H36ClN7O4S
Molecular Weight590.15 g/mol
Exact Mass589.22
IUPAC Nametert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nccc(Sc2nn(C3CCCCO3)c3nc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cnc23)c1Cl
InChIInChI=1S/C27H36ClN7O4S/c1-26(2,3)39-25(36)32-27(4)10-13-34(14-11-27)18-16-30-21-22(31-18)35(19-8-6-7-15-38-19)33-24(21)40-17-9-12-29-23(37-5)20(17)28/h9,12,16,19H,6-8,10-11,13-15H2,1-5H3,(H,32,36)
InChIKeySMFVIRBCIAZFBI-UHFFFAOYSA-N
XLogP5.62
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.15
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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]-1-(oxan-2-yl)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]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142484729) is tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)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]-1-(oxan-2-yl)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]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1nccc(Sc2nn(C3CCCCO3)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]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is SMFVIRBCIAZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O4S/c1-26(2,3)39-25(36)32-27(4)10-13-34(14-11-27)18-16-30-21-22(31-18)35(19-8-6-7-15-38-19)33-24(21)40-17-9-12-29-23(37-5)20(17)28/h9,12,16,19H,6-8,10-11,13-15H2,1-5H3,(H,32,36).
What are the key properties of tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 590.15 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142484729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).