5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid

C25H21N3O4S — CID 170461347

IUPAC5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1
InChIInChI=1S/C25H21N3O4S/c1-33-24-27-14-16(22(28-24)23(29)30)8-6-7-13-26-25(31)32-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,14,21H,7,13,15H2,1H3,(H,26,31)(H,29,30)
InChIKeyDPZRXASDGKGQCV-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.18
Rot. Bonds6

About 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 170461347) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID170461347
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1
InChIInChI=1S/C25H21N3O4S/c1-33-24-27-14-16(22(28-24)23(29)30)8-6-7-13-26-25(31)32-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,14,21H,7,13,15H2,1H3,(H,26,31)(H,29,30)
InChIKeyDPZRXASDGKGQCV-UHFFFAOYSA-N
XLogP4.18
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
CID 170461180
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 170460811
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 170461347) is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1.
What is the InChIKey of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is DPZRXASDGKGQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-33-24-27-14-16(22(28-24)23(29)30)8-6-7-13-26-25(31)32-15-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-5,9-12,14,21H,7,13,15H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 170461347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).