3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C56H66BrF2N13O2 — CID 157298959

About 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 157298959) has the molecular formula C56H66BrF2N13O2 and a molecular weight of 1071.13 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 157298959
• Molecular Formula: C56H66BrF2N13O2
• Molecular Weight: 1071.13 g/mol
• Exact Mass: 1069.46
• IUPAC Name: 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNCC3C)c12.CC1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H28FN7.C20H17BrFN5.C11H21NO2/c1-15(2)19-13-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(14-30-25)33-11-10-27-12-16(33)3;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4/h4-9,13-16,27H,10-12H2,1-3H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);9H,5-8H2,1-4H3
• InChIKey: BBQZVHOUBGPVIW-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 177.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.13
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 157298959) is 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(Br)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNCC3C)c12.CC1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is BBQZVHOUBGPVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7.C20H17BrFN5.C11H21NO2/c1-15(2)19-13-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(14-30-25)33-11-10-27-12-16(33)3;1-11(2)14-9-24-18(12-3-5-13(22)6-4-12)27-19(14)26-16-7-8-23-20-17(16)15(21)10-25-20;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4/h4-9,13-16,27H,10-12H2,1-3H3,(H2,28,29,30,31,32);3-11H,1-2H3,(H2,23,24,25,26,27);9H,5-8H2,1-4H3.

What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1071.13 g/mol, XLogP of 13.27, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 3-methylpiperidine-1-carboxylate;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 157298959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).