1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide

C50H50F2N14O2 — CID 139340994

About 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide

1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide (PubChem CID 139340994) has the molecular formula C50H50F2N14O2 and a molecular weight of 917.04 g/mol. Its IUPAC name is 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide
• PubChem CID: 139340994
• Molecular Formula: C50H50F2N14O2
• Molecular Weight: 917.04 g/mol
• Exact Mass: 916.42
• IUPAC Name: 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide
• SMILES: CC(C)c1cnc(-c2ccc(F)c(-n3cc(N4CCC(C(N)=O)CC4)c4c(Nc5nc(-c6ccc(F)cc6)ncc5C(C)C)ccnc43)c2)nc1Nc1ccnc2[nH]cc(N3CCNC(=O)C3)c12
• InChI: InChI=1S/C50H50F2N14O2/c1-27(2)33-22-57-45(30-5-8-32(51)9-6-30)62-48(33)61-37-12-16-56-50-43(37)40(64-18-13-29(14-19-64)44(53)68)25-66(50)38-21-31(7-10-35(38)52)46-58-23-34(28(3)4)47(63-46)60-36-11-15-55-49-42(36)39(24-59-49)65-20-17-54-41(67)26-65/h5-12,15-16,21-25,27-29H,13-14,17-20,26H2,1-4H3,(H2,53,68)(H,54,67)(H,56,57,61,62)(H2,55,58,59,60,63)
• InChIKey: OKPOBYGGVXLBPF-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 200.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.04
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide (CID 139340994) is 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide is CC(C)c1cnc(-c2ccc(F)c(-n3cc(N4CCC(C(N)=O)CC4)c4c(Nc5nc(-c6ccc(F)cc6)ncc5C(C)C)ccnc43)c2)nc1Nc1ccnc2[nH]cc(N3CCNC(=O)C3)c12.

What is the InChIKey of 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide?

The InChIKey is OKPOBYGGVXLBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N14O2/c1-27(2)33-22-57-45(30-5-8-32(51)9-6-30)62-48(33)61-37-12-16-56-50-43(37)40(64-18-13-29(14-19-64)44(53)68)25-66(50)38-21-31(7-10-35(38)52)46-58-23-34(28(3)4)47(63-46)60-36-11-15-55-49-42(36)39(24-59-49)65-20-17-54-41(67)26-65/h5-12,15-16,21-25,27-29H,13-14,17-20,26H2,1-4H3,(H2,53,68)(H,54,67)(H,56,57,61,62)(H2,55,58,59,60,63).

What are the key properties of 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide?

1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide has a molecular weight of 917.04 g/mol, XLogP of 8.47, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 139340994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).