4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C39H40N10O3S — CID 87970371

IUPAC4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(NC(=O)CCC(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)N2CCOCC2)cc1Nc1ncc(-c2cccnc2)[nH]1
InChIInChI=1S/C39H40N10O3S/c1-25-7-9-27(19-31(25)46-39-47-34(24-53-39)29-6-4-14-41-22-29)37(51)48-35(49-15-17-52-18-16-49)11-12-36(50)43-30-10-8-26(2)32(20-30)44-38-42-23-33(45-38)28-5-3-13-40-21-28/h3-10,13-14,19-24,35H,11-12,15-18H2,1-2H3,(H,43,50)(H,46,47)(H,48,51)(H2,42,44,45)
InChIKeyFJTASKWMWCNDNB-UHFFFAOYSA-N
MW728.88 g/mol
LogP6.90
Rot. Bonds13

About 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 87970371) has the molecular formula C39H40N10O3S and a molecular weight of 728.88 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID87970371
Molecular FormulaC39H40N10O3S
Molecular Weight728.88 g/mol
Exact Mass728.30
IUPAC Name4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(NC(=O)CCC(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)N2CCOCC2)cc1Nc1ncc(-c2cccnc2)[nH]1
InChIInChI=1S/C39H40N10O3S/c1-25-7-9-27(19-31(25)46-39-47-34(24-53-39)29-6-4-14-41-22-29)37(51)48-35(49-15-17-52-18-16-49)11-12-36(50)43-30-10-8-26(2)32(20-30)44-38-42-23-33(45-38)28-5-3-13-40-21-28/h3-10,13-14,19-24,35H,11-12,15-18H2,1-2H3,(H,43,50)(H,46,47)(H,48,51)(H2,42,44,45)
InChIKeyFJTASKWMWCNDNB-UHFFFAOYSA-N
XLogP6.90
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 87970371) is 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(NC(=O)CCC(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)N2CCOCC2)cc1Nc1ncc(-c2cccnc2)[nH]1.
What is the InChIKey of 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is FJTASKWMWCNDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N10O3S/c1-25-7-9-27(19-31(25)46-39-47-34(24-53-39)29-6-4-14-41-22-29)37(51)48-35(49-15-17-52-18-16-49)11-12-36(50)43-30-10-8-26(2)32(20-30)44-38-42-23-33(45-38)28-5-3-13-40-21-28/h3-10,13-14,19-24,35H,11-12,15-18H2,1-2H3,(H,43,50)(H,46,47)(H,48,51)(H2,42,44,45).
What are the key properties of 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 728.88 g/mol, XLogP of 6.90, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 87970371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).