4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide
C79H94FN25O10 — CID 126683943
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C7CN(C(O)c8cc(N9CCC(c%10[nH]nc%11nc(CC(C)(O)[C@@H](C)NC(=O)c%12nc(OCC%13CC(F)C%13)nc(N%13CCC(c%14ccc(N)c(C(N)=O)n%14)CC%13)n%12)ccc%10%11)CC9)nc(OCC9(C#N)CC9)n8)CC(C8CC8)O7)(C5)C6)n4)CC3)c12
InChIInChI=1S/C79H94FN25O10/c1-41(86-68(107)66-91-71(95-74(93-66)112-34-42-26-49(80)27-42)103-22-11-43(12-23-103)53-9-8-52(83)62(88-53)63(84)106)76(2,110)30-50-6-7-51-60(98-100-64(51)87-50)45-13-20-102(21-14-45)58-29-54(89-73(90-58)114-40-77(39-82)17-18-77)70(109)105-32-56(44-4-5-44)115-57(33-105)78-36-79(37-78,38-78)97-69(108)67-92-72(96-75(94-67)113-35-48-28-47(48)31-81)104-24-15-46(16-25-104)61-59-55(111-3)10-19-85-65(59)101-99-61/h6-10,19,29,41-49,56-57,70,109-110H,4-5,11-18,20-28,30,32-38,40,83H2,1-3H3,(H2,84,106)(H,86,107)(H,97,108)(H,85,99,101)(H,87,98,100)/t41-,42?,47+,48-,49?,56?,57?,70?,76?,78?,79?/m1/s1
InChIKeyRYJNOCMPOAVHCD-QFWZVPLYSA-N
MW1572.78 g/mol
LogP5.91
Rot. Bonds28
About 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide
4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide (PubChem CID 126683943) has the molecular formula C79H94FN25O10 and a molecular weight of 1572.78 g/mol. Its IUPAC name is 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide |
|---|---|
| PubChem CID | 126683943 |
| Molecular Formula | C79H94FN25O10 |
| Molecular Weight | 1572.78 g/mol |
| Exact Mass | 1571.76 |
| IUPAC Name | 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide |
| SMILES | COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C7CN(C(O)c8cc(N9CCC(c%10[nH]nc%11nc(CC(C)(O)[C@@H](C)NC(=O)c%12nc(OCC%13CC(F)C%13)nc(N%13CCC(c%14ccc(N)c(C(N)=O)n%14)CC%13)n%12)ccc%10%11)CC9)nc(OCC9(C#N)CC9)n8)CC(C8CC8)O7)(C5)C6)n4)CC3)c12 |
| InChI | InChI=1S/C79H94FN25O10/c1-41(86-68(107)66-91-71(95-74(93-66)112-34-42-26-49(80)27-42)103-22-11-43(12-23-103)53-9-8-52(83)62(88-53)63(84)106)76(2,110)30-50-6-7-51-60(98-100-64(51)87-50)45-13-20-102(21-14-45)58-29-54(89-73(90-58)114-40-77(39-82)17-18-77)70(109)105-32-56(44-4-5-44)115-57(33-105)78-36-79(37-78,38-78)97-69(108)67-92-72(96-75(94-67)113-35-48-28-47(48)31-81)104-24-15-46(16-25-104)61-59-55(111-3)10-19-85-65(59)101-99-61/h6-10,19,29,41-49,56-57,70,109-110H,4-5,11-18,20-28,30,32-38,40,83H2,1-3H3,(H2,84,106)(H,86,107)(H,97,108)(H,85,99,101)(H,87,98,100)/t41-,42?,47+,48-,49?,56?,57?,70?,76?,78?,79?/m1/s1 |
| InChIKey | RYJNOCMPOAVHCD-QFWZVPLYSA-N |
| XLogP | 5.91 |
| TPSA | 473.61 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1572.78 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide (CID 126683943) is 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC56CC(C7CN(C(O)c8cc(N9CCC(c%10[nH]nc%11nc(CC(C)(O)[C@@H](C)NC(=O)c%12nc(OCC%13CC(F)C%13)nc(N%13CCC(c%14ccc(N)c(C(N)=O)n%14)CC%13)n%12)ccc%10%11)CC9)nc(OCC9(C#N)CC9)n8)CC(C8CC8)O7)(C5)C6)n4)CC3)c12.
What is the InChIKey of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide?
The InChIKey is RYJNOCMPOAVHCD-QFWZVPLYSA-N. The full InChI is InChI=1S/C79H94FN25O10/c1-41(86-68(107)66-91-71(95-74(93-66)112-34-42-26-49(80)27-42)103-22-11-43(12-23-103)53-9-8-52(83)62(88-53)63(84)106)76(2,110)30-50-6-7-51-60(98-100-64(51)87-50)45-13-20-102(21-14-45)58-29-54(89-73(90-58)114-40-77(39-82)17-18-77)70(109)105-32-56(44-4-5-44)115-57(33-105)78-36-79(37-78,38-78)97-69(108)67-92-72(96-75(94-67)113-35-48-28-47(48)31-81)104-24-15-46(16-25-104)61-59-55(111-3)10-19-85-65(59)101-99-61/h6-10,19,29,41-49,56-57,70,109-110H,4-5,11-18,20-28,30,32-38,40,83H2,1-3H3,(H2,84,106)(H,86,107)(H,97,108)(H,85,99,101)(H,87,98,100)/t41-,42?,47+,48-,49?,56?,57?,70?,76?,78?,79?/m1/s1.
What are the key properties of 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide?
4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide has a molecular weight of 1572.78 g/mol, XLogP of 5.91, 28 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-N-[(2R)-4-[3-[1-[2-[(1-cyanocyclopropyl)methoxy]-6-[[2-[3-[[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-cyclopropylmorpholin-4-yl]-hydroxymethyl]pyrimidin-4-yl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-hydroxy-3-methylbutan-2-yl]-6-[(3-fluorocyclobutyl)methoxy]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126683943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 126683943 — identifiers, structure, computed properties (public domain)
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