4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

C32H37N7O2 — CID 122534345

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cnc(NC2CCCC(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C32H37N7O2/c1-21-19-34-32(38-30(21)27-20-33-28-11-5-4-10-26(27)28)37-25-9-6-8-24(18-25)36-31(41)22-13-15-23(16-14-22)35-29(40)12-7-17-39(2)3/h4-5,7,10-16,19-20,24-25,33H,6,8-9,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,38)/b12-7+
InChIKeyNRQCWXFKLWVNDO-KPKJPENVSA-N
MW551.70 g/mol
LogP5.14
Rot. Bonds9

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 122534345) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID122534345
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cnc(NC2CCCC(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C32H37N7O2/c1-21-19-34-32(38-30(21)27-20-33-28-11-5-4-10-26(27)28)37-25-9-6-8-24(18-25)36-31(41)22-13-15-23(16-14-22)35-29(40)12-7-17-39(2)3/h4-5,7,10-16,19-20,24-25,33H,6,8-9,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,38)/b12-7+
InChIKeyNRQCWXFKLWVNDO-KPKJPENVSA-N
XLogP5.14
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 122534345) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is Cc1cnc(NC2CCCC(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)C2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is NRQCWXFKLWVNDO-KPKJPENVSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-21-19-34-32(38-30(21)27-20-33-28-11-5-4-10-26(27)28)37-25-9-6-8-24(18-25)36-31(41)22-13-15-23(16-14-22)35-29(40)12-7-17-39(2)3/h4-5,7,10-16,19-20,24-25,33H,6,8-9,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,38)/b12-7+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 551.70 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 122534345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).