N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C47H58FN9O5 — CID 68549100

IUPACN-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCCN(CCO)CC6)cc5CN5CCOCC5C)c4)CC3)cc2n1
InChIInChI=1S/C47H58FN9O5/c1-31-22-32(2)57-44(50-31)26-43(53-57)46(60)52-39-11-9-38(10-12-39)51-45(59)42-25-37(48)27-49-47(42)62-40-7-4-6-35(24-40)41-13-8-34(23-36(41)29-56-19-21-61-30-33(56)3)28-55-15-5-14-54(16-17-55)18-20-58/h4,6-8,13,22-27,33,38-39,58H,5,9-12,14-21,28-30H2,1-3H3,(H,51,59)(H,52,60)
InChIKeyXXFDZIACFDJAFT-UHFFFAOYSA-N
MW848.04 g/mol
LogP5.53
Rot. Bonds13

About N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 68549100) has the molecular formula C47H58FN9O5 and a molecular weight of 848.04 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID68549100
Molecular FormulaC47H58FN9O5
Molecular Weight848.04 g/mol
Exact Mass847.45
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCCN(CCO)CC6)cc5CN5CCOCC5C)c4)CC3)cc2n1
InChIInChI=1S/C47H58FN9O5/c1-31-22-32(2)57-44(50-31)26-43(53-57)46(60)52-39-11-9-38(10-12-39)51-45(59)42-25-37(48)27-49-47(42)62-40-7-4-6-35(24-40)41-13-8-34(23-36(41)29-56-19-21-61-30-33(56)3)28-55-15-5-14-54(16-17-55)18-20-58/h4,6-8,13,22-27,33,38-39,58H,5,9-12,14-21,28-30H2,1-3H3,(H,51,59)(H,52,60)
InChIKeyXXFDZIACFDJAFT-UHFFFAOYSA-N
XLogP5.53
TPSA149.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.04
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 68549100) is N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCCN(CCO)CC6)cc5CN5CCOCC5C)c4)CC3)cc2n1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XXFDZIACFDJAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58FN9O5/c1-31-22-32(2)57-44(50-31)26-43(53-57)46(60)52-39-11-9-38(10-12-39)51-45(59)42-25-37(48)27-49-47(42)62-40-7-4-6-35(24-40)41-13-8-34(23-36(41)29-56-19-21-61-30-33(56)3)28-55-15-5-14-54(16-17-55)18-20-58/h4,6-8,13,22-27,33,38-39,58H,5,9-12,14-21,28-30H2,1-3H3,(H,51,59)(H,52,60).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 848.04 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 68549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).