3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine

C50H53F2N13O — CID 139341083

About 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine

3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 139341083) has the molecular formula C50H53F2N13O and a molecular weight of 890.06 g/mol. Its IUPAC name is 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 139341083
• Molecular Formula: C50H53F2N13O
• Molecular Weight: 890.06 g/mol
• Exact Mass: 889.45
• IUPAC Name: 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC(C)c1cnc(-c2ccc(F)c(-n3cc(N4CCC(N)CC4)c4c(Nc5nc(-c6ccc(F)cc6)ncc5C(C)C)ccnc43)c2)nc1Nc1ccnc2[nH]cc(N3CCOCC3C)c12
• InChI: InChI=1S/C50H53F2N13O/c1-28(2)35-23-56-45(31-6-9-33(51)10-7-31)61-48(35)60-39-13-17-55-50-44(39)42(63-18-14-34(53)15-19-63)26-65(50)40-22-32(8-11-37(40)52)46-57-24-36(29(3)4)47(62-46)59-38-12-16-54-49-43(38)41(25-58-49)64-20-21-66-27-30(64)5/h6-13,16-17,22-26,28-30,34H,14-15,18-21,27,53H2,1-5H3,(H,55,56,60,61)(H2,54,57,58,59,62)
• InChIKey: DGOGBGIBKBGQJJ-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 163.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.06
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine (CID 139341083) is 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine.

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

The canonical SMILES for 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine is CC(C)c1cnc(-c2ccc(F)c(-n3cc(N4CCC(N)CC4)c4c(Nc5nc(-c6ccc(F)cc6)ncc5C(C)C)ccnc43)c2)nc1Nc1ccnc2[nH]cc(N3CCOCC3C)c12.

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

The InChIKey is DGOGBGIBKBGQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F2N13O/c1-28(2)35-23-56-45(31-6-9-33(51)10-7-31)61-48(35)60-39-13-17-55-50-44(39)42(63-18-14-34(53)15-19-63)26-65(50)40-22-32(8-11-37(40)52)46-57-24-36(29(3)4)47(62-46)59-38-12-16-54-49-43(38)41(25-58-49)64-20-21-66-27-30(64)5/h6-13,16-17,22-26,28-30,34H,14-15,18-21,27,53H2,1-5H3,(H,55,56,60,61)(H2,54,57,58,59,62).

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

3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 890.06 g/mol, XLogP of 9.98, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 139341083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).