1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide

C66H71F2N9O6S2 — CID 123974624

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide (PubChem CID 123974624) has the molecular formula C66H71F2N9O6S2 and a molecular weight of 1188.48 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide
• PubChem CID: 123974624
• Molecular Formula: C66H71F2N9O6S2
• Molecular Weight: 1188.48 g/mol
• Exact Mass: 1187.49
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide
• SMILES: C=CC(=O)NC.CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C33H35FN4O3S.C29H29FN4O2S.C4H7NO/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23;30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34;1-3-4(6)5-2/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3;3-8,15-17,19,31H,1-2,9-14,18H2;3H,1H2,2H3,(H,5,6)
• InChIKey: CMXJJGJIFHINKP-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 172.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.48
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide (CID 123974624) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide is C=CC(=O)NC.CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide?

The InChIKey is CMXJJGJIFHINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3S.C29H29FN4O2S.C4H7NO/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23;30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34;1-3-4(6)5-2/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3;3-8,15-17,19,31H,1-2,9-14,18H2;3H,1H2,2H3,(H,5,6).

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide has a molecular weight of 1188.48 g/mol, XLogP of 11.82, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide is sourced from PubChem (CID 123974624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).