1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone

C35H31ClF2N8O3S2 — CID 91110008

About 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 91110008) has the molecular formula C35H31ClF2N8O3S2 and a molecular weight of 749.27 g/mol. Its IUPAC name is 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 91110008
• Molecular Formula: C35H31ClF2N8O3S2
• Molecular Weight: 749.27 g/mol
• Exact Mass: 748.16
• IUPAC Name: 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(F)c(F)c3)c2c1N.COc1cc(Cl)cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1
• InChI: InChI=1S/C18H17ClN4O2S.C17H14F2N4OS/c1-8(24)16-14(20)13-15(9-5-10(19)7-12(6-9)25-2)22-18(21-11-3-4-11)23-17(13)26-16;1-7(24)15-13(20)12-14(8-2-5-10(18)11(19)6-8)22-17(21-9-3-4-9)23-16(12)25-15/h5-7,11H,3-4,20H2,1-2H3,(H,21,22,23);2,5-6,9H,3-4,20H2,1H3,(H,21,22,23)
• InChIKey: XPIOZEFMDYKUDN-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 171.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.27
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 91110008) is 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(F)c(F)c3)c2c1N.COc1cc(Cl)cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1.

What is the InChIKey of 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is XPIOZEFMDYKUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S.C17H14F2N4OS/c1-8(24)16-14(20)13-15(9-5-10(19)7-12(6-9)25-2)22-18(21-11-3-4-11)23-17(13)26-16;1-7(24)15-13(20)12-14(8-2-5-10(18)11(19)6-8)22-17(21-9-3-4-9)23-16(12)25-15/h5-7,11H,3-4,20H2,1-2H3,(H,21,22,23);2,5-6,9H,3-4,20H2,1H3,(H,21,22,23).

What are the key properties of 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 749.27 g/mol, XLogP of 8.38, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-4-(3-chloro-5-methoxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 91110008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).