N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide

C44H52N10O4 — CID 137252424

IUPACN-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide
SMILESCNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)n3cc(CN(C)CCNC)c(-c4ccc(Oc5cccc(C(=O)NC)c5)cc4)n3)c2)cc1
InChIInChI=1S/C44H52N10O4/c1-45-21-23-51(4)28-35-27-48-49-41(35)31-13-17-37(18-14-31)58-40-12-8-10-34(26-40)44(56)53(6)54-30-36(29-52(5)24-22-46-2)42(50-54)32-15-19-38(20-16-32)57-39-11-7-9-33(25-39)43(55)47-3/h7-20,25-27,30,45-46H,21-24,28-29H2,1-6H3,(H,47,55)(H,48,49)
InChIKeyRVHJGDBJTPMREC-UHFFFAOYSA-N
MW784.97 g/mol
LogP5.59
Rot. Bonds19

About N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide

N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide (PubChem CID 137252424) has the molecular formula C44H52N10O4 and a molecular weight of 784.97 g/mol. Its IUPAC name is N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide.

Molecular Properties

Compound NameN-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide
PubChem CID137252424
Molecular FormulaC44H52N10O4
Molecular Weight784.97 g/mol
Exact Mass784.42
IUPAC NameN-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide
SMILESCNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)n3cc(CN(C)CCNC)c(-c4ccc(Oc5cccc(C(=O)NC)c5)cc4)n3)c2)cc1
InChIInChI=1S/C44H52N10O4/c1-45-21-23-51(4)28-35-27-48-49-41(35)31-13-17-37(18-14-31)58-40-12-8-10-34(26-40)44(56)53(6)54-30-36(29-52(5)24-22-46-2)42(50-54)32-15-19-38(20-16-32)57-39-11-7-9-33(25-39)43(55)47-3/h7-20,25-27,30,45-46H,21-24,28-29H2,1-6H3,(H,47,55)(H,48,49)
InChIKeyRVHJGDBJTPMREC-UHFFFAOYSA-N
XLogP5.59
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide?
The IUPAC name of N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide (CID 137252424) is N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide.
What is the SMILES notation for N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide?
The canonical SMILES for N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide is CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)n3cc(CN(C)CCNC)c(-c4ccc(Oc5cccc(C(=O)NC)c5)cc4)n3)c2)cc1.
What is the InChIKey of N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide?
The InChIKey is RVHJGDBJTPMREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N10O4/c1-45-21-23-51(4)28-35-27-48-49-41(35)31-13-17-37(18-14-31)58-40-12-8-10-34(26-40)44(56)53(6)54-30-36(29-52(5)24-22-46-2)42(50-54)32-15-19-38(20-16-32)57-39-11-7-9-33(25-39)43(55)47-3/h7-20,25-27,30,45-46H,21-24,28-29H2,1-6H3,(H,47,55)(H,48,49).
What are the key properties of N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide?
N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide has a molecular weight of 784.97 g/mol, XLogP of 5.59, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[methyl-[3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-3-yl]phenoxy]benzoyl]amino]pyrazol-3-yl]phenoxy]benzamide is sourced from PubChem (CID 137252424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).