6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

C24H31FN6O6S — CID 129101283

About 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101283) has the molecular formula C24H31FN6O6S and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101283
• Molecular Formula: C24H31FN6O6S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.20
• IUPAC Name: 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@]2(C)CCC(=O)NC2)c(=O)c2c(C)c(N(N)N)sc21)OCCO
• InChI: InChI=1S/C24H31FN6O6S/c1-13-19-20(34)30(24(2)7-6-18(33)28-12-24)23(35)29(22(19)38-21(13)31(26)27)11-17(37-9-8-32)15-10-14(25)4-5-16(15)36-3/h4-5,10,17,32H,6-9,11-12,26-27H2,1-3H3,(H,28,33)/t17-,24+/m0/s1
• InChIKey: AAPHXGBHNHKDON-BXKMTCNYSA-N
• XLogP: 0.61
• TPSA: 167.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (CID 129101283) is 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@]2(C)CCC(=O)NC2)c(=O)c2c(C)c(N(N)N)sc21)OCCO.

What is the InChIKey of 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is AAPHXGBHNHKDON-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H31FN6O6S/c1-13-19-20(34)30(24(2)7-6-18(33)28-12-24)23(35)29(22(19)38-21(13)31(26)27)11-17(37-9-8-32)15-10-14(25)4-5-16(15)36-3/h4-5,10,17,32H,6-9,11-12,26-27H2,1-3H3,(H,28,33)/t17-,24+/m0/s1.

What are the key properties of 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?

6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 550.61 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diaminoamino)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-3-methyl-6-oxopiperidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).