N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide

C42H52FN7O4S — CID 72539239

IUPACN-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CC(C)NC(C)C5)cc4CN4CCOCC4C)c3)CC2)n1
InChIInChI=1S/C42H52FN7O4S/c1-26-20-49(21-27(2)45-26)22-30-8-13-37(32(16-30)23-50-14-15-53-24-29(50)4)31-6-5-7-36(17-31)54-41-38(18-33(43)19-44-41)39(51)47-34-9-11-35(12-10-34)48-40(52)42-46-28(3)25-55-42/h5-8,13,16-19,25-27,29,34-35,45H,9-12,14-15,20-24H2,1-4H3,(H,47,51)(H,48,52)
InChIKeyAQDMIETYGCHOAJ-UHFFFAOYSA-N
MW769.99 g/mol
LogP6.32
Rot. Bonds11

About N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 72539239) has the molecular formula C42H52FN7O4S and a molecular weight of 769.99 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID72539239
Molecular FormulaC42H52FN7O4S
Molecular Weight769.99 g/mol
Exact Mass769.38
IUPAC NameN-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CC(C)NC(C)C5)cc4CN4CCOCC4C)c3)CC2)n1
InChIInChI=1S/C42H52FN7O4S/c1-26-20-49(21-27(2)45-26)22-30-8-13-37(32(16-30)23-50-14-15-53-24-29(50)4)31-6-5-7-36(17-31)54-41-38(18-33(43)19-44-41)39(51)47-34-9-11-35(12-10-34)48-40(52)42-46-28(3)25-55-42/h5-8,13,16-19,25-27,29,34-35,45H,9-12,14-15,20-24H2,1-4H3,(H,47,51)(H,48,52)
InChIKeyAQDMIETYGCHOAJ-UHFFFAOYSA-N
XLogP6.32
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 72539239) is N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CC(C)NC(C)C5)cc4CN4CCOCC4C)c3)CC2)n1.
What is the InChIKey of N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is AQDMIETYGCHOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN7O4S/c1-26-20-49(21-27(2)45-26)22-30-8-13-37(32(16-30)23-50-14-15-53-24-29(50)4)31-6-5-7-36(17-31)54-41-38(18-33(43)19-44-41)39(51)47-34-9-11-35(12-10-34)48-40(52)42-46-28(3)25-55-42/h5-8,13,16-19,25-27,29,34-35,45H,9-12,14-15,20-24H2,1-4H3,(H,47,51)(H,48,52).
What are the key properties of N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?
N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 769.99 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 72539239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).