6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione

C23H24ClN5O2 — CID 71731606

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O
InChIInChI=1S/C23H24ClN5O2/c1-2-3-11-28-21(27-10-4-5-18(25)14-27)13-22(30)29(23(28)31)15-19-9-7-16-6-8-17(24)12-20(16)26-19/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1H3/t18-/m1/s1
InChIKeyMRWKTDPDQXVRSA-GOSISDBHSA-N
MW437.93 g/mol
LogP2.21
Rot. Bonds4

About 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione (PubChem CID 71731606) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione
PubChem CID71731606
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O
InChIInChI=1S/C23H24ClN5O2/c1-2-3-11-28-21(27-10-4-5-18(25)14-27)13-22(30)29(23(28)31)15-19-9-7-16-6-8-17(24)12-20(16)26-19/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1H3/t18-/m1/s1
InChIKeyMRWKTDPDQXVRSA-GOSISDBHSA-N
XLogP2.21
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione (CID 71731606) is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is MRWKTDPDQXVRSA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-2-3-11-28-21(27-10-4-5-18(25)14-27)13-22(30)29(23(28)31)15-19-9-7-16-6-8-17(24)12-20(16)26-19/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 437.93 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71731606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).