4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide

C33H35N7O2 — CID 154953385

IUPAC4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide
SMILESCc1ccc(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)CCCN(C)C)cc1
InChIInChI=1S/C33H35N7O2/c1-21-11-14-25(37-33-35-19-22(2)31(39-33)27-20-34-28-9-6-5-8-26(27)28)18-29(21)38-32(42)23-12-15-24(16-13-23)36-30(41)10-7-17-40(3)4/h5-6,8-9,11-16,18-20,34H,7,10,17H2,1-4H3,(H,36,41)(H,38,42)(H,35,37,39)
InChIKeyMSBHSXGYIXHCDA-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.52
Rot. Bonds10

About 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide

4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide (PubChem CID 154953385) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide
PubChem CID154953385
Molecular FormulaC33H35N7O2
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Name4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide
SMILESCc1ccc(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)CCCN(C)C)cc1
InChIInChI=1S/C33H35N7O2/c1-21-11-14-25(37-33-35-19-22(2)31(39-33)27-20-34-28-9-6-5-8-26(27)28)18-29(21)38-32(42)23-12-15-24(16-13-23)36-30(41)10-7-17-40(3)4/h5-6,8-9,11-16,18-20,34H,7,10,17H2,1-4H3,(H,36,41)(H,38,42)(H,35,37,39)
InChIKeyMSBHSXGYIXHCDA-UHFFFAOYSA-N
XLogP6.52
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(dimethylamino)butanoylamino]-N-[3-[[5-methyl-4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 154953460
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 123212519
N-[2-[6-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]ethyl]-4-(dimethylamino)butanamide
CID 118417835
N-[2-[2-(dimethylamino)ethylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 166477808
N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 154953444
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733
N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
CID 122542070
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide
CID 159920608
(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 171103788

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
The IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide (CID 154953385) is 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
The canonical SMILES for 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide is Cc1ccc(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)CCCN(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
The InChIKey is MSBHSXGYIXHCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-21-11-14-25(37-33-35-19-22(2)31(39-33)27-20-34-28-9-6-5-8-26(27)28)18-29(21)38-32(42)23-12-15-24(16-13-23)36-30(41)10-7-17-40(3)4/h5-6,8-9,11-16,18-20,34H,7,10,17H2,1-4H3,(H,36,41)(H,38,42)(H,35,37,39).
What are the key properties of 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide?
4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide has a molecular weight of 561.69 g/mol, XLogP of 6.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butanoylamino]-N-[5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-2-methylphenyl]benzamide is sourced from PubChem (CID 154953385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).