4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol

C53H49N5O — CID 130451141

IUPAC4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
SMILESNc1c(C(CCCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H49N5O/c54-50-48(47(37-22-38-59)40-23-8-1-9-24-40)39-49(57-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)56-51(50)58(55)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,39,47,59H,22,37-38,54-55H2,(H,56,57)
InChIKeyHWVMWZCEXJVKNL-UHFFFAOYSA-N
MW772.01 g/mol
LogP10.64
Rot. Bonds15

About 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol

4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol (PubChem CID 130451141) has the molecular formula C53H49N5O and a molecular weight of 772.01 g/mol. Its IUPAC name is 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol.

Molecular Properties

Compound Name4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
PubChem CID130451141
Molecular FormulaC53H49N5O
Molecular Weight772.01 g/mol
Exact Mass771.39
IUPAC Name4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
SMILESNc1c(C(CCCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H49N5O/c54-50-48(47(37-22-38-59)40-23-8-1-9-24-40)39-49(57-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)56-51(50)58(55)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,39,47,59H,22,37-38,54-55H2,(H,56,57)
InChIKeyHWVMWZCEXJVKNL-UHFFFAOYSA-N
XLogP10.64
TPSA100.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methanol
CID 126676408
6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
CID 126676444
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126677718
3-Phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130431777
4-Phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol
CID 130431985
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
(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130435922
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646
1,5-Diphenyl-5-(2,3,6-triamino-4-pyridinyl)pentan-2-ol
CID 130450718
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130450719

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?
The IUPAC name of 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol (CID 130451141) is 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol.
What is the SMILES notation for 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?
The canonical SMILES for 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol is Nc1c(C(CCCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?
The InChIKey is HWVMWZCEXJVKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N5O/c54-50-48(47(37-22-38-59)40-23-8-1-9-24-40)39-49(57-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)56-51(50)58(55)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,39,47,59H,22,37-38,54-55H2,(H,56,57).
What are the key properties of 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?
4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol has a molecular weight of 772.01 g/mol, XLogP of 10.64, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol is sourced from PubChem (CID 130451141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).