9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate

C25H23N3O2 — CID 170460397

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(N)nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H23N3O2/c1-17-14-18(28-24(26)15-17)8-6-7-13-27-25(29)30-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H2,26,28)(H,27,29)
InChIKeyHCNYXCYAEKEYSN-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.25
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170460397) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170460397
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(N)nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H23N3O2/c1-17-14-18(28-24(26)15-17)8-6-7-13-27-25(29)30-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H2,26,28)(H,27,29)
InChIKeyHCNYXCYAEKEYSN-UHFFFAOYSA-N
XLogP4.25
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(6-hydrazinyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460536
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(3-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170460664
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
methyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylate
CID 170461188
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
CID 170461785
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460240
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate (CID 170460397) is 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate is Cc1cc(N)nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is HCNYXCYAEKEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-17-14-18(28-24(26)15-17)8-6-7-13-27-25(29)30-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).