2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C26H29N5O4S — CID 164551753

About 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 164551753) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 164551753
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1-c1c(-c2ccc(CN3CCC(S(C)(=O)=O)CC3)cc2)[nH]c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C26H29N5O4S/c1-35-20-6-4-3-5-19(20)21-22-24(29-26(27)30-25(22)32)28-23(21)17-9-7-16(8-10-17)15-31-13-11-18(12-14-31)36(2,33)34/h3-10,18H,11-15H2,1-2H3,(H4,27,28,29,30,32)
• InChIKey: UDJWSBLCGTYGOZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 134.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 164551753) is 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is COc1ccccc1-c1c(-c2ccc(CN3CCC(S(C)(=O)=O)CC3)cc2)[nH]c2nc(N)[nH]c(=O)c12.

What is the InChIKey of 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is UDJWSBLCGTYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-35-20-6-4-3-5-19(20)21-22-24(29-26(27)30-25(22)32)28-23(21)17-9-7-16(8-10-17)15-31-13-11-18(12-14-31)36(2,33)34/h3-10,18H,11-15H2,1-2H3,(H4,27,28,29,30,32).

What are the key properties of 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 507.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164551753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).