4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C28H29F2N7O2 — CID 59441923

About 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 59441923) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 59441923
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(C2=CCCN(C(C)C)C2)ccc1Nc1nc(Nc2cc(F)c(F)cc2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C28H29F2N7O2/c1-15(2)37-10-4-5-17(14-37)16-6-7-22(24(11-16)39-3)34-28-35-26-18(8-9-32-26)27(36-28)33-23-13-21(30)20(29)12-19(23)25(31)38/h5-9,11-13,15H,4,10,14H2,1-3H3,(H2,31,38)(H3,32,33,34,35,36)
• InChIKey: QQBKWUOGJBIOBD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 59441923) is 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(C2=CCCN(C(C)C)C2)ccc1Nc1nc(Nc2cc(F)c(F)cc2C(N)=O)c2cc[nH]c2n1.

What is the InChIKey of 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is QQBKWUOGJBIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-15(2)37-10-4-5-17(14-37)16-6-7-22(24(11-16)39-3)34-28-35-26-18(8-9-32-26)27(36-28)33-23-13-21(30)20(29)12-19(23)25(31)38/h5-9,11-13,15H,4,10,14H2,1-3H3,(H2,31,38)(H3,32,33,34,35,36).

What are the key properties of 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 533.58 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-difluoro-2-[[2-[2-methoxy-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 59441923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).