2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

C27H28FN9OS — CID 155559391

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)cs3)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C27H28FN9OS/c1-16-20-6-2-3-7-21(20)32-22(31-16)14-37-25(38)23-24(35-10-8-30-26(35)37)33-27(34-9-4-5-18(29)12-34)36(23)13-19-11-17(28)15-39-19/h2-3,6-7,11,15,18H,4-5,8-10,12-14,29H2,1H3/t18-/m1/s1
InChIKeyFNQXLTOKENXKAZ-GOSISDBHSA-N
MW545.65 g/mol
LogP3.14
Rot. Bonds5

About 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 155559391) has the molecular formula C27H28FN9OS and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID155559391
Molecular FormulaC27H28FN9OS
Molecular Weight545.65 g/mol
Exact Mass545.21
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)cs3)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C27H28FN9OS/c1-16-20-6-2-3-7-21(20)32-22(31-16)14-37-25(38)23-24(35-10-8-30-26(35)37)33-27(34-9-4-5-18(29)12-34)36(23)13-19-11-17(28)15-39-19/h2-3,6-7,11,15,18H,4-5,8-10,12-14,29H2,1H3/t18-/m1/s1
InChIKeyFNQXLTOKENXKAZ-GOSISDBHSA-N
XLogP3.14
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 155559391) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)cs3)N3CCN=C23)nc2ccccc12.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is FNQXLTOKENXKAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28FN9OS/c1-16-20-6-2-3-7-21(20)32-22(31-16)14-37-25(38)23-24(35-10-8-30-26(35)37)33-27(34-9-4-5-18(29)12-34)36(23)13-19-11-17(28)15-39-19/h2-3,6-7,11,15,18H,4-5,8-10,12-14,29H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 545.65 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(4-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 155559391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).