8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

C29H31FN6O2 — CID 144832076

About 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 144832076) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
• PubChem CID: 144832076
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
• SMILES: CC[C@](C)(CNc1cc(-c2cnc3c(c2)COC3(C)C)ncn1)c1cccc2c(C(=O)NC)c(F)cnc12
• InChI: InChI=1S/C29H31FN6O2/c1-6-29(4,20-9-7-8-19-24(27(37)31-5)21(30)13-32-25(19)20)15-34-23-11-22(35-16-36-23)17-10-18-14-38-28(2,3)26(18)33-12-17/h7-13,16H,6,14-15H2,1-5H3,(H,31,37)(H,34,35,36)/t29-/m1/s1
• InChIKey: DWZKKDOUYGLDLN-GDLZYMKVSA-N
• XLogP: 5.13
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 144832076) is 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is CC[C@](C)(CNc1cc(-c2cnc3c(c2)COC3(C)C)ncn1)c1cccc2c(C(=O)NC)c(F)cnc12.

What is the InChIKey of 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?

The InChIKey is DWZKKDOUYGLDLN-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-6-29(4,20-9-7-8-19-24(27(37)31-5)21(30)13-32-25(19)20)15-34-23-11-22(35-16-36-23)17-10-18-14-38-28(2,3)26(18)33-12-17/h7-13,16H,6,14-15H2,1-5H3,(H,31,37)(H,34,35,36)/t29-/m1/s1.

What are the key properties of 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?

8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 144832076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).