[6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone

C45H46F2N12O4S2 — CID 166978553

About [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone

[6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone (PubChem CID 166978553) has the molecular formula C45H46F2N12O4S2 and a molecular weight of 921.07 g/mol. Its IUPAC name is [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone
• PubChem CID: 166978553
• Molecular Formula: C45H46F2N12O4S2
• Molecular Weight: 921.07 g/mol
• Exact Mass: 920.32
• IUPAC Name: [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone
• SMILES: COc1ccc(CNc2cc3nc(NC(C)c4cc(C5CN(C(=O)c6nc(NC(C)c7ccccn7)nc7cc(N)sc67)CC5F)ccn4)nc(C(=O)N4CCC(F)C4)c3s2)cc1OC
• InChI: InChI=1S/C45H46F2N12O4S2/c1-23(30-7-5-6-12-49-30)52-44-54-32-17-36(48)64-40(32)38(56-44)43(61)59-21-28(29(47)22-59)26-10-13-50-31(16-26)24(2)53-45-55-33-18-37(51-19-25-8-9-34(62-3)35(15-25)63-4)65-41(33)39(57-45)42(60)58-14-11-27(46)20-58/h5-10,12-13,15-18,23-24,27-29,51H,11,14,19-22,48H2,1-4H3,(H,52,54,56)(H,53,55,57)
• InChIKey: RWDFUXPECAPCBT-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 198.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.07
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone?

The IUPAC name of [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone (CID 166978553) is [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone.

What is the SMILES notation for [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone?

The canonical SMILES for [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone is COc1ccc(CNc2cc3nc(NC(C)c4cc(C5CN(C(=O)c6nc(NC(C)c7ccccn7)nc7cc(N)sc67)CC5F)ccn4)nc(C(=O)N4CCC(F)C4)c3s2)cc1OC.

What is the InChIKey of [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone?

The InChIKey is RWDFUXPECAPCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N12O4S2/c1-23(30-7-5-6-12-49-30)52-44-54-32-17-36(48)64-40(32)38(56-44)43(61)59-21-28(29(47)22-59)26-10-13-50-31(16-26)24(2)53-45-55-33-18-37(51-19-25-8-9-34(62-3)35(15-25)63-4)65-41(33)39(57-45)42(60)58-14-11-27(46)20-58/h5-10,12-13,15-18,23-24,27-29,51H,11,14,19-22,48H2,1-4H3,(H,52,54,56)(H,53,55,57).

What are the key properties of [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone?

[6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone has a molecular weight of 921.07 g/mol, XLogP of 7.81, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-[3-[2-[1-[[6-[(3,4-dimethoxyphenyl)methylamino]-4-(3-fluoropyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]-4-pyridinyl]-4-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 166978553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).