N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H56FN9O4 — CID 59190440

About N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 59190440) has the molecular formula C46H56FN9O4 and a molecular weight of 818.01 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 59190440
• Molecular Formula: C46H56FN9O4
• Molecular Weight: 818.01 g/mol
• Exact Mass: 817.44
• IUPAC Name: N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5CN5CCOC[C@@H]5C)c4)CC3)c2n1
• InChI: InChI=1S/C46H56FN9O4/c1-28-17-31(4)56-43(51-28)42(22-49-56)45(58)53-38-12-10-37(11-13-38)52-44(57)41-20-36(47)21-48-46(41)60-39-8-6-7-34(19-39)40-14-9-33(25-54-23-29(2)50-30(3)24-54)18-35(40)26-55-15-16-59-27-32(55)5/h6-9,14,17-22,29-30,32,37-38,50H,10-13,15-16,23-27H2,1-5H3,(H,52,57)(H,53,58)/t29-,30+,32-,37?,38?/m0/s1
• InChIKey: XJVKRGVEGHPPDJ-WAFRXHBPSA-N
• XLogP: 6.21
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.01
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 59190440) is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5CN5CCOC[C@@H]5C)c4)CC3)c2n1.

What is the InChIKey of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is XJVKRGVEGHPPDJ-WAFRXHBPSA-N. The full InChI is InChI=1S/C46H56FN9O4/c1-28-17-31(4)56-43(51-28)42(22-49-56)45(58)53-38-12-10-37(11-13-38)52-44(57)41-20-36(47)21-48-46(41)60-39-8-6-7-34(19-39)40-14-9-33(25-54-23-29(2)50-30(3)24-54)18-35(40)26-55-15-16-59-27-32(55)5/h6-9,14,17-22,29-30,32,37-38,50H,10-13,15-16,23-27H2,1-5H3,(H,52,57)(H,53,58)/t29-,30+,32-,37?,38?/m0/s1.

What are the key properties of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 818.01 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 59190440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).