methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate

C24H27FN6O4 — CID 155568269

IUPACmethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)OC)c(=O)n2C
InChIInChI=1S/C24H27FN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-9-16(26)14-29)28(2)24(34)31(21(19)32)13-15-8-6-10-17(25)18(15)22(33)35-3/h6,8,10,16H,7,9,11-14,26H2,1-3H3/t16-/m1/s1
InChIKeyVPIBPNDQIJRYHF-MRXNPFEDSA-N
MW482.52 g/mol
LogP0.82
Rot. Bonds5

About methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate

methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate (PubChem CID 155568269) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate
PubChem CID155568269
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)OC)c(=O)n2C
InChIInChI=1S/C24H27FN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-9-16(26)14-29)28(2)24(34)31(21(19)32)13-15-8-6-10-17(25)18(15)22(33)35-3/h6,8,10,16H,7,9,11-14,26H2,1-3H3/t16-/m1/s1
InChIKeyVPIBPNDQIJRYHF-MRXNPFEDSA-N
XLogP0.82
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate (CID 155568269) is methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)OC)c(=O)n2C.
What is the InChIKey of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate?
The InChIKey is VPIBPNDQIJRYHF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-9-16(26)14-29)28(2)24(34)31(21(19)32)13-15-8-6-10-17(25)18(15)22(33)35-3/h6,8,10,16H,7,9,11-14,26H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate?
methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate has a molecular weight of 482.52 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoate is sourced from PubChem (CID 155568269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).