3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal

C34H33N5O — CID 130451178

IUPAC3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal
SMILESCN(N)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(CC=O)c2ccccc2)c1N
InChIInChI=1S/C34H33N5O/c1-39(36)33-32(35)30(29(22-23-40)25-14-6-2-7-15-25)24-31(37-33)38-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,23-24,29H,22,35-36H2,1H3,(H,37,38)
InChIKeyCEAHMXFQRBFDTP-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.10
Rot. Bonds10

About 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal

3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal (PubChem CID 130451178) has the molecular formula C34H33N5O and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal.

Molecular Properties

Compound Name3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal
PubChem CID130451178
Molecular FormulaC34H33N5O
Molecular Weight527.67 g/mol
Exact Mass527.27
IUPAC Name3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal
SMILESCN(N)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(CC=O)c2ccccc2)c1N
InChIInChI=1S/C34H33N5O/c1-39(36)33-32(35)30(29(22-23-40)25-14-6-2-7-15-25)24-31(37-33)38-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,23-24,29H,22,35-36H2,1H3,(H,37,38)
InChIKeyCEAHMXFQRBFDTP-UHFFFAOYSA-N
XLogP6.10
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130435797
(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
CID 130435919
Methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130450645
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanal
CID 130450705
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450943
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451137
4-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
CID 130451141
(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal
CID 130451176
Methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130451180
4-[[3-(3,6-Diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-1-phenylbicyclo[2.2.2]octan-2-one
CID 145371647

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal?
The IUPAC name of 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal (CID 130451178) is 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal.
What is the SMILES notation for 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal?
The canonical SMILES for 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal is CN(N)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(CC=O)c2ccccc2)c1N.
What is the InChIKey of 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal?
The InChIKey is CEAHMXFQRBFDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O/c1-39(36)33-32(35)30(29(22-23-40)25-14-6-2-7-15-25)24-31(37-33)38-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,23-24,29H,22,35-36H2,1H3,(H,37,38).
What are the key properties of 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal?
3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal has a molecular weight of 527.67 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal is sourced from PubChem (CID 130451178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).