(3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol

C21H23N7O2 — CID 58671532

IUPAC(3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol
SMILESCOc1cccc(Nc2ncnc3ccc(CN4CC[C@@H](N=[N+]=[N-])[C@H](O)C4)cc23)c1
InChIInChI=1S/C21H23N7O2/c1-30-16-4-2-3-15(10-16)25-21-17-9-14(5-6-18(17)23-13-24-21)11-28-8-7-19(26-27-22)20(29)12-28/h2-6,9-10,13,19-20,29H,7-8,11-12H2,1H3,(H,23,24,25)/t19-,20-/m1/s1
InChIKeyXSQWXDJFTYEZLF-WOJBJXKFSA-N
MW405.46 g/mol
LogP3.63
Rot. Bonds6

About (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol

(3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol (PubChem CID 58671532) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol
PubChem CID58671532
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol
SMILESCOc1cccc(Nc2ncnc3ccc(CN4CC[C@@H](N=[N+]=[N-])[C@H](O)C4)cc23)c1
InChIInChI=1S/C21H23N7O2/c1-30-16-4-2-3-15(10-16)25-21-17-9-14(5-6-18(17)23-13-24-21)11-28-8-7-19(26-27-22)20(29)12-28/h2-6,9-10,13,19-20,29H,7-8,11-12H2,1H3,(H,23,24,25)/t19-,20-/m1/s1
InChIKeyXSQWXDJFTYEZLF-WOJBJXKFSA-N
XLogP3.63
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

ZM 323881 hydrochloride
CID 22624897
N-(3-methoxyphenyl)quinazolin-4-amine
CID 712193
N~2~-(3-methoxyphenyl)-N~4~-(tetrahydro-2-furanylmethyl)-2,4-quinazolinediamine hydrochloride
CID 2951909
N-benzyl-7-methoxyquinazolin-4-amine
CID 5328032
4-N-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328061
7-methoxy-N-phenylquinazolin-4-amine
CID 5328190
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172
2-Aminoquinazoline 9
CID 5330308
2-Aminoquinazoline 10
CID 5330309

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol (CID 58671532) is (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol is COc1cccc(Nc2ncnc3ccc(CN4CC[C@@H](N=[N+]=[N-])[C@H](O)C4)cc23)c1.
What is the InChIKey of (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol?
The InChIKey is XSQWXDJFTYEZLF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-30-16-4-2-3-15(10-16)25-21-17-9-14(5-6-18(17)23-13-24-21)11-28-8-7-19(26-27-22)20(29)12-28/h2-6,9-10,13,19-20,29H,7-8,11-12H2,1H3,(H,23,24,25)/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol?
(3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol has a molecular weight of 405.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-azido-1-[[4-(3-methoxyanilino)quinazolin-6-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 58671532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).