1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C45H50FN13O4 — CID 176629853

About 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 176629853) has the molecular formula C45H50FN13O4 and a molecular weight of 855.98 g/mol. Its IUPAC name is 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176629853
• Molecular Formula: C45H50FN13O4
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.41
• IUPAC Name: 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCN(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2
• InChI: InChI=1S/C45H50FN13O4/c1-4-16-58-42(61)33-26-47-43(51-40(33)59(58)37-10-5-29-11-15-45(2,63)39(29)49-37)48-30-6-8-31(9-7-30)55-22-20-54(21-23-55)27-28-12-17-56(18-13-28)36-25-35-32(24-34(36)46)41(52-53(35)3)57-19-14-38(60)50-44(57)62/h4-10,24-26,28,63H,1,11-23,27H2,2-3H3,(H,47,48,51)(H,50,60,62)/t45-/m1/s1
• InChIKey: YMLDTFGQVWARMJ-WBVITSLISA-N
• XLogP: 4.57
• TPSA: 174.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 176629853) is 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCN(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2.

What is the InChIKey of 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is YMLDTFGQVWARMJ-WBVITSLISA-N. The full InChI is InChI=1S/C45H50FN13O4/c1-4-16-58-42(61)33-26-47-43(51-40(33)59(58)37-10-5-29-11-15-45(2,63)39(29)49-37)48-30-6-8-31(9-7-30)55-22-20-54(21-23-55)27-28-12-17-56(18-13-28)36-25-35-32(24-34(36)46)41(52-53(35)3)57-19-14-38(60)50-44(57)62/h4-10,24-26,28,63H,1,11-23,27H2,2-3H3,(H,47,48,51)(H,50,60,62)/t45-/m1/s1.

What are the key properties of 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 855.98 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-[4-[[4-[4-[[1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176629853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).