About tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 90021921) has the molecular formula C26H31N9O2
and a molecular weight of 501.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate |
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| PubChem CID | 90021921 |
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| Molecular Formula | C26H31N9O2 |
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| Molecular Weight | 501.60 g/mol |
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| Exact Mass | 501.26 |
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| IUPAC Name | tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate |
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| SMILES | Cc1cncc(-c2cc3c(cn2)cnn3-c2cnc(C)c([C@]3(NC(=O)OC(C)(C)C)CCCNC3)n2)n1 |
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| InChI | InChI=1S/C26H31N9O2/c1-16-10-28-13-20(32-16)19-9-21-18(11-30-19)12-31-35(21)22-14-29-17(2)23(33-22)26(7-6-8-27-15-26)34-24(36)37-25(3,4)5/h9-14,27H,6-8,15H2,1-5H3,(H,34,36)/t26-/m0/s1 |
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| InChIKey | XAPNDTLBQPTDOH-SANMLTNESA-N |
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| XLogP | 3.39 |
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| TPSA | 132.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.60 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate (CID 90021921) is tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate is Cc1cncc(-c2cc3c(cn2)cnn3-c2cnc(C)c([C@]3(NC(=O)OC(C)(C)C)CCCNC3)n2)n1.
What is the InChIKey of tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is XAPNDTLBQPTDOH-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N9O2/c1-16-10-28-13-20(32-16)19-9-21-18(11-30-19)12-31-35(21)22-14-29-17(2)23(33-22)26(7-6-8-27-15-26)34-24(36)37-25(3,4)5/h9-14,27H,6-8,15H2,1-5H3,(H,34,36)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 501.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[3-methyl-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 90021921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).