2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C18H22N6O — CID 53251954

IUPAC2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cccc(Nc2nc(N3CCCC(N)C3)nc3c2C(=O)NC3)c1
InChIInChI=1S/C18H22N6O/c1-11-4-2-6-13(8-11)21-16-15-14(9-20-17(15)25)22-18(23-16)24-7-3-5-12(19)10-24/h2,4,6,8,12H,3,5,7,9-10,19H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyFVJOLSXHWBIDLU-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.70
Rot. Bonds3

About 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 53251954) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID53251954
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cccc(Nc2nc(N3CCCC(N)C3)nc3c2C(=O)NC3)c1
InChIInChI=1S/C18H22N6O/c1-11-4-2-6-13(8-11)21-16-15-14(9-20-17(15)25)22-18(23-16)24-7-3-5-12(19)10-24/h2,4,6,8,12H,3,5,7,9-10,19H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyFVJOLSXHWBIDLU-UHFFFAOYSA-N
XLogP1.70
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 53251954) is 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is Cc1cccc(Nc2nc(N3CCCC(N)C3)nc3c2C(=O)NC3)c1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is FVJOLSXHWBIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-4-2-6-13(8-11)21-16-15-14(9-20-17(15)25)22-18(23-16)24-7-3-5-12(19)10-24/h2,4,6,8,12H,3,5,7,9-10,19H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 338.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 53251954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).