6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C52H72N12O7 — CID 123883361

IUPAC6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c3cnn(C(C)(C)CC4CC(Nc5c(C(=O)N(C)C)c(-c6cccc(OCC(O)CNC)c6)nc6c5c(C)nn6C(C)C)CCO4)c3n2)c1
InChIInChI=1S/C52H72N12O7/c1-31(2)63-50-43(32(3)61-63)46(44(51(67)62(8)9)45(58-50)33-12-10-14-39(22-33)70-29-37(65)26-53-6)56-36-18-21-69-41(24-36)25-52(4,5)64-49-42(28-55-64)48(57-35-16-19-68-20-17-35)59-47(60-49)34-13-11-15-40(23-34)71-30-38(66)27-54-7/h10-15,22-23,28,31,35-38,41,53-54,65-66H,16-21,24-27,29-30H2,1-9H3,(H,56,58)(H,57,59,60)
InChIKeyBFDNTQKCHUBIQJ-UHFFFAOYSA-N
MW977.22 g/mol
LogP5.79
Rot. Bonds21

About 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 123883361) has the molecular formula C52H72N12O7 and a molecular weight of 977.22 g/mol. Its IUPAC name is 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID123883361
Molecular FormulaC52H72N12O7
Molecular Weight977.22 g/mol
Exact Mass976.56
IUPAC Name6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c3cnn(C(C)(C)CC4CC(Nc5c(C(=O)N(C)C)c(-c6cccc(OCC(O)CNC)c6)nc6c5c(C)nn6C(C)C)CCO4)c3n2)c1
InChIInChI=1S/C52H72N12O7/c1-31(2)63-50-43(32(3)61-63)46(44(51(67)62(8)9)45(58-50)33-12-10-14-39(22-33)70-29-37(65)26-53-6)56-36-18-21-69-41(24-36)25-52(4,5)64-49-42(28-55-64)48(57-35-16-19-68-20-17-35)59-47(60-49)34-13-11-15-40(23-34)71-30-38(66)27-54-7/h10-15,22-23,28,31,35-38,41,53-54,65-66H,16-21,24-27,29-30H2,1-9H3,(H,56,58)(H,57,59,60)
InChIKeyBFDNTQKCHUBIQJ-UHFFFAOYSA-N
XLogP5.79
TPSA220.12 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500977.22
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Related Compounds

N-(4-{4-Amino-1-[1-(Tetrahydro-2h-Pyran-4-Yl)piperidin-4-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide
CID 9549185
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(5-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 49871985
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-4-(dimethylamino)benzamide
CID 44406037
1-Amino-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propan-2-ol
CID 85472305
US10633389, Example 482-1a
CID 118881191
US10633389, Example 514-1a
CID 118881225
US10633389, Example 37-1a
CID 118974323
(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
CID 90425123
US11078197, Example 73
CID 156383445
6-[3-(2,3-dihydroxypropoxy)phenyl]-N-(4,6-dimethylpyridin-2-yl)-8-[6-[[2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-oxo-1H-pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 137159121
N-[[3-[[2-fluoro-4-[8-[[2-fluoro-5-[(2-fluorophenyl)methoxy]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methoxy]phenyl]methyl]tetrazolo[1,5-a]pyridine-8-carboxamide
CID 146264075
N-(2-hydroxyethyl)-3-[5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;N-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 158782710

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 123883361) is 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c3cnn(C(C)(C)CC4CC(Nc5c(C(=O)N(C)C)c(-c6cccc(OCC(O)CNC)c6)nc6c5c(C)nn6C(C)C)CCO4)c3n2)c1.
What is the InChIKey of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BFDNTQKCHUBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N12O7/c1-31(2)63-50-43(32(3)61-63)46(44(51(67)62(8)9)45(58-50)33-12-10-14-39(22-33)70-29-37(65)26-53-6)56-36-18-21-69-41(24-36)25-52(4,5)64-49-42(28-55-64)48(57-35-16-19-68-20-17-35)59-47(60-49)34-13-11-15-40(23-34)71-30-38(66)27-54-7/h10-15,22-23,28,31,35-38,41,53-54,65-66H,16-21,24-27,29-30H2,1-9H3,(H,56,58)(H,57,59,60).
What are the key properties of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 977.22 g/mol, XLogP of 5.79, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-[[2-[2-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]oxan-4-yl]amino]-N,N,3-trimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 123883361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).