acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane

C79H126N14O6S — CID 159187035

IUPACacetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC=O.CC=O.CCN.CCNCC.Nc1cccc(Nc2ncccn2)c1.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.O=C(O)c1ccccc1.S
InChIInChI=1S/2C17H14N4O.C10H10N4.C7H6O2.C4H11N.C2H7N.2C2H4O.9C2H6.H2S/c2*22-16(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-17-18-10-5-11-19-17;11-8-3-1-4-9(7-8)14-10-12-5-2-6-13-10;8-7(9)6-4-2-1-3-5-6;1-3-5-4-2;3*1-2-3;9*1-2;/h2*1-12H,(H,20,22)(H,18,19,21);1-7H,11H2,(H,12,13,14);1-5H,(H,8,9);5H,3-4H2,1-2H3;2-3H2,1H3;2*2H,1H3;9*1-2H3;1H2
InChIKeyKNPRGDQCEKROKI-UHFFFAOYSA-N
MW1400.04 g/mol
LogP20.47
Rot. Bonds13

About acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane

acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane (PubChem CID 159187035) has the molecular formula C79H126N14O6S and a molecular weight of 1400.04 g/mol. Its IUPAC name is acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane.

Molecular Properties

Compound Nameacetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane
PubChem CID159187035
Molecular FormulaC79H126N14O6S
Molecular Weight1400.04 g/mol
Exact Mass1398.97
IUPAC Nameacetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC=O.CC=O.CCN.CCNCC.Nc1cccc(Nc2ncccn2)c1.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.O=C(O)c1ccccc1.S
InChIInChI=1S/2C17H14N4O.C10H10N4.C7H6O2.C4H11N.C2H7N.2C2H4O.9C2H6.H2S/c2*22-16(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-17-18-10-5-11-19-17;11-8-3-1-4-9(7-8)14-10-12-5-2-6-13-10;8-7(9)6-4-2-1-3-5-6;1-3-5-4-2;3*1-2-3;9*1-2;/h2*1-12H,(H,20,22)(H,18,19,21);1-7H,11H2,(H,12,13,14);1-5H,(H,8,9);5H,3-4H2,1-2H3;2-3H2,1H3;2*2H,1H3;9*1-2H3;1H2
InChIKeyKNPRGDQCEKROKI-UHFFFAOYSA-N
XLogP20.47
TPSA307.14 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001400.04
LogP ≤ 520.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane with MolForge

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Related Compounds

N-[3-(4-Pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-phthalamic acid
CID 44300026
4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoic acid
CID 68495594
4-{4-Methyl-3-[4-(pyridin-3-yl)pyrimidin-2-ylamino]-phenylaminomethyl}benzoic acid
CID 42625735
Acetic acid;1-aminoethenylazanide;benzoic acid;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid
CID 158818799
Acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid
CID 159627378
4-[(4-Methyl-1-piperazinyl)-methyl]-N-{4-hydroxymethyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide
CID 10152445
benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11215679
hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11273689
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid
CID 42613030
4-(hydroxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 49765877
n-(3-(4-Phenylpyrimidin-2-ylamino)-4-methylphenyl)-4-(hydroxymethyl)benzamide
CID 58978203
[4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 68027184

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane?
The IUPAC name of acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane (CID 159187035) is acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane.
What is the SMILES notation for acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane?
The canonical SMILES for acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC=O.CC=O.CCN.CCNCC.Nc1cccc(Nc2ncccn2)c1.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.O=C(Nc1cccc(Nc2ncccn2)c1)c1ccccc1.O=C(O)c1ccccc1.S.
What is the InChIKey of acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane?
The InChIKey is KNPRGDQCEKROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N4O.C10H10N4.C7H6O2.C4H11N.C2H7N.2C2H4O.9C2H6.H2S/c2*22-16(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-17-18-10-5-11-19-17;11-8-3-1-4-9(7-8)14-10-12-5-2-6-13-10;8-7(9)6-4-2-1-3-5-6;1-3-5-4-2;3*1-2-3;9*1-2;/h2*1-12H,(H,20,22)(H,18,19,21);1-7H,11H2,(H,12,13,14);1-5H,(H,8,9);5H,3-4H2,1-2H3;2-3H2,1H3;2*2H,1H3;9*1-2H3;1H2.
What are the key properties of acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane?
acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane has a molecular weight of 1400.04 g/mol, XLogP of 20.47, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;benzoic acid;ethanamine;ethane;N-ethylethanamine;bis(N-[3-(pyrimidin-2-ylamino)phenyl]benzamide);3-N-pyrimidin-2-ylbenzene-1,3-diamine;sulfane is sourced from PubChem (CID 159187035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).