8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

C31H36FN9O2 — CID 134289043

About 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 134289043) has the molecular formula C31H36FN9O2 and a molecular weight of 585.69 g/mol. Its IUPAC name is 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
• PubChem CID: 134289043
• Molecular Formula: C31H36FN9O2
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.30
• IUPAC Name: 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
• SMILES: CC[C@@](C)(CNc1cc(-c2cnc(NC3CCN(C(C)=O)CC3)nc2)ncn1)c1ccc(F)c2c(C(=O)NC)ccnc12
• InChI: InChI=1S/C31H36FN9O2/c1-5-31(3,23-6-7-24(32)27-22(29(43)33-4)8-11-34-28(23)27)17-37-26-14-25(38-18-39-26)20-15-35-30(36-16-20)40-21-9-12-41(13-10-21)19(2)42/h6-8,11,14-16,18,21H,5,9-10,12-13,17H2,1-4H3,(H,33,43)(H,35,36,40)(H,37,38,39)/t31-/m0/s1
• InChIKey: GXCVVMFOWGPPOO-HKBQPEDESA-N
• XLogP: 4.18
• TPSA: 137.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 134289043) is 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CC[C@@](C)(CNc1cc(-c2cnc(NC3CCN(C(C)=O)CC3)nc2)ncn1)c1ccc(F)c2c(C(=O)NC)ccnc12.

What is the InChIKey of 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?

The InChIKey is GXCVVMFOWGPPOO-HKBQPEDESA-N. The full InChI is InChI=1S/C31H36FN9O2/c1-5-31(3,23-6-7-24(32)27-22(29(43)33-4)8-11-34-28(23)27)17-37-26-14-25(38-18-39-26)20-15-35-30(36-16-20)40-21-9-12-41(13-10-21)19(2)42/h6-8,11,14-16,18,21H,5,9-10,12-13,17H2,1-4H3,(H,33,43)(H,35,36,40)(H,37,38,39)/t31-/m0/s1.

What are the key properties of 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?

8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 585.69 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).