4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C28H33F2N7O2S — CID 150930505

About 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 150930505) has the molecular formula C28H33F2N7O2S and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 150930505
• Molecular Formula: C28H33F2N7O2S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.24
• IUPAC Name: 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc2ccn(S(=O)(=O)C(C)(C)C)c2n1
• InChI: InChI=1S/C28H33F2N7O2S/c1-17-16-31-27(32-20-14-21(29)24(22(30)15-20)18-8-11-36(5)12-9-18)35-25(17)33-23-7-6-19-10-13-37(26(19)34-23)40(38,39)28(2,3)4/h6-7,10,13-16,18H,8-9,11-12H2,1-5H3,(H2,31,32,33,34,35)
• InChIKey: LFXRODBJRFHHQL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 150930505) is 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc2ccn(S(=O)(=O)C(C)(C)C)c2n1.

What is the InChIKey of 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is LFXRODBJRFHHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2S/c1-17-16-31-27(32-20-14-21(29)24(22(30)15-20)18-8-11-36(5)12-9-18)35-25(17)33-23-7-6-19-10-13-37(26(19)34-23)40(38,39)28(2,3)4/h6-7,10,13-16,18H,8-9,11-12H2,1-5H3,(H2,31,32,33,34,35).

What are the key properties of 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 569.68 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 150930505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).