5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H48F2N12O6 — CID 167050334

IUPAC5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)cc(F)c2OCCNc2cc(Nc3ccccc3OC)nc3c(C(=O)NCC(C)(C)CO)cnn23)nc2c(C(=O)NCC(C)(C)CO)cnn12
InChIInChI=1S/C40H48F2N12O6/c1-39(2,21-55)19-45-37(57)24-17-47-53-32(43-5)15-30(51-35(24)53)50-28-14-23(41)13-26(42)34(28)60-12-11-44-33-16-31(49-27-9-7-8-10-29(27)59-6)52-36-25(18-48-54(33)36)38(58)46-20-40(3,4)22-56/h7-10,13-18,43-44,55-56H,11-12,19-22H2,1-6H3,(H,45,57)(H,46,58)(H,49,52)(H,50,51)
InChIKeyHRRHLPIKLAPLHD-UHFFFAOYSA-N
MW830.90 g/mol
LogP4.58
Rot. Bonds19

About 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167050334) has the molecular formula C40H48F2N12O6 and a molecular weight of 830.90 g/mol. Its IUPAC name is 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167050334
Molecular FormulaC40H48F2N12O6
Molecular Weight830.90 g/mol
Exact Mass830.38
IUPAC Name5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)cc(F)c2OCCNc2cc(Nc3ccccc3OC)nc3c(C(=O)NCC(C)(C)CO)cnn23)nc2c(C(=O)NCC(C)(C)CO)cnn12
InChIInChI=1S/C40H48F2N12O6/c1-39(2,21-55)19-45-37(57)24-17-47-53-32(43-5)15-30(51-35(24)53)50-28-14-23(41)13-26(42)34(28)60-12-11-44-33-16-31(49-27-9-7-8-10-29(27)59-6)52-36-25(18-48-54(33)36)38(58)46-20-40(3,4)22-56/h7-10,13-18,43-44,55-56H,11-12,19-22H2,1-6H3,(H,45,57)(H,46,58)(H,49,52)(H,50,51)
InChIKeyHRRHLPIKLAPLHD-UHFFFAOYSA-N
XLogP4.58
TPSA225.62 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.90
LogP ≤ 54.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167050334) is 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cc(F)cc(F)c2OCCNc2cc(Nc3ccccc3OC)nc3c(C(=O)NCC(C)(C)CO)cnn23)nc2c(C(=O)NCC(C)(C)CO)cnn12.
What is the InChIKey of 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HRRHLPIKLAPLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N12O6/c1-39(2,21-55)19-45-37(57)24-17-47-53-32(43-5)15-30(51-35(24)53)50-28-14-23(41)13-26(42)34(28)60-12-11-44-33-16-31(49-27-9-7-8-10-29(27)59-6)52-36-25(18-48-54(33)36)38(58)46-20-40(3,4)22-56/h7-10,13-18,43-44,55-56H,11-12,19-22H2,1-6H3,(H,45,57)(H,46,58)(H,49,52)(H,50,51).
What are the key properties of 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 830.90 g/mol, XLogP of 4.58, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167050334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).