6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine

C58H57N5O — CID 130450646

IUPAC6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
SMILESNc1c(C(CCOC2CCCCC2)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H57N5O/c59-55-53(52(44-25-9-1-10-26-44)41-42-64-51-39-23-8-24-40-51)43-54(62-57(45-27-11-2-12-28-45,46-29-13-3-14-30-46)47-31-15-4-16-32-47)61-56(55)63(60)58(48-33-17-5-18-34-48,49-35-19-6-20-36-49)50-37-21-7-22-38-50/h1-7,9-22,25-38,43,51-52H,8,23-24,39-42,59-60H2,(H,61,62)
InChIKeyUEZMXOSNUNDJHA-UHFFFAOYSA-N
MW840.13 g/mol
LogP12.61
Rot. Bonds16

About 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine

6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine (PubChem CID 130450646) has the molecular formula C58H57N5O and a molecular weight of 840.13 g/mol. Its IUPAC name is 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine.

Molecular Properties

Compound Name6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
PubChem CID130450646
Molecular FormulaC58H57N5O
Molecular Weight840.13 g/mol
Exact Mass839.46
IUPAC Name6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
SMILESNc1c(C(CCOC2CCCCC2)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H57N5O/c59-55-53(52(44-25-9-1-10-26-44)41-42-64-51-39-23-8-24-40-51)43-54(62-57(45-27-11-2-12-28-45,46-29-13-3-14-30-46)47-31-15-4-16-32-47)61-56(55)63(60)58(48-33-17-5-18-34-48,49-35-19-6-20-36-49)50-37-21-7-22-38-50/h1-7,9-22,25-38,43,51-52H,8,23-24,39-42,59-60H2,(H,61,62)
InChIKeyUEZMXOSNUNDJHA-UHFFFAOYSA-N
XLogP12.61
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.13
LogP ≤ 512.61
H-Bond Donors ≤ 53
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
7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 130431897
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
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
Methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130450645
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
5-[1-Phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-amine
CID 130450761
6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450943
3-Phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130451135

Frequently Asked Questions

What is the IUPAC name of 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
The IUPAC name of 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine (CID 130450646) is 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine.
What is the SMILES notation for 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
The canonical SMILES for 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine is Nc1c(C(CCOC2CCCCC2)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
The InChIKey is UEZMXOSNUNDJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N5O/c59-55-53(52(44-25-9-1-10-26-44)41-42-64-51-39-23-8-24-40-51)43-54(62-57(45-27-11-2-12-28-45,46-29-13-3-14-30-46)47-31-15-4-16-32-47)61-56(55)63(60)58(48-33-17-5-18-34-48,49-35-19-6-20-36-49)50-37-21-7-22-38-50/h1-7,9-22,25-38,43,51-52H,8,23-24,39-42,59-60H2,(H,61,62).
What are the key properties of 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine has a molecular weight of 840.13 g/mol, XLogP of 12.61, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine is sourced from PubChem (CID 130450646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).