5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine

C49H35Cl2F5N14O2 — CID 172621904

About 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine

5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine (PubChem CID 172621904) has the molecular formula C49H35Cl2F5N14O2 and a molecular weight of 1017.81 g/mol. Its IUPAC name is 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine
• PubChem CID: 172621904
• Molecular Formula: C49H35Cl2F5N14O2
• Molecular Weight: 1017.81 g/mol
• Exact Mass: 1016.24
• IUPAC Name: 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine
• SMILES: C[C@H](Oc1cc2c(N(c3cccc(Cl)c3F)C(F)F)ncnc2cc1-c1cn(C)nc1-c1cnc(C(C)(C)Oc2cc(-c3cn[nH]c3)cc3ncnc(Nc4ccc(F)c(Cl)c4F)c23)nc1)c1ncccn1
• InChI: InChI=1S/C49H35Cl2F5N14O2/c1-24(44-57-11-6-12-58-44)71-37-16-29-34(61-23-64-46(29)70(48(55)56)36-8-5-7-31(50)41(36)53)15-28(37)30-21-69(4)68-43(30)27-17-59-47(60-18-27)49(2,3)72-38-14-25(26-19-65-66-20-26)13-35-39(38)45(63-22-62-35)67-33-10-9-32(52)40(51)42(33)54/h5-24,48H,1-4H3,(H,65,66)(H,62,63,67)/t24-/m0/s1
• InChIKey: GITIHJFCCMPDGU-DEOSSOPVSA-N
• XLogP: 11.89
• TPSA: 183.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.81
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine?

The IUPAC name of 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine (CID 172621904) is 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine.

What is the SMILES notation for 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine?

The canonical SMILES for 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine is C[C@H](Oc1cc2c(N(c3cccc(Cl)c3F)C(F)F)ncnc2cc1-c1cn(C)nc1-c1cnc(C(C)(C)Oc2cc(-c3cn[nH]c3)cc3ncnc(Nc4ccc(F)c(Cl)c4F)c23)nc1)c1ncccn1.

What is the InChIKey of 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine?

The InChIKey is GITIHJFCCMPDGU-DEOSSOPVSA-N. The full InChI is InChI=1S/C49H35Cl2F5N14O2/c1-24(44-57-11-6-12-58-44)71-37-16-29-34(61-23-64-46(29)70(48(55)56)36-8-5-7-31(50)41(36)53)15-28(37)30-21-69(4)68-43(30)27-17-59-47(60-18-27)49(2,3)72-38-14-25(26-19-65-66-20-26)13-35-39(38)45(63-22-62-35)67-33-10-9-32(52)40(51)42(33)54/h5-24,48H,1-4H3,(H,65,66)(H,62,63,67)/t24-/m0/s1.

What are the key properties of 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine?

5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine has a molecular weight of 1017.81 g/mol, XLogP of 11.89, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[4-[4-[3-chloro-N-(difluoromethyl)-2-fluoroanilino]-6-[(1S)-1-pyrimidin-2-ylethoxy]quinazolin-7-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]propan-2-yloxy]-N-(3-chloro-2,4-difluorophenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 172621904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).