7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol

C30H29F5IN5O3S — CID 169182326

About 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol

7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol (PubChem CID 169182326) has the molecular formula C30H29F5IN5O3S and a molecular weight of 761.55 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol
• PubChem CID: 169182326
• Molecular Formula: C30H29F5IN5O3S
• Molecular Weight: 761.55 g/mol
• Exact Mass: 761.10
• IUPAC Name: 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol
• SMILES: Nc1cc2c(-c3c(I)c(O)c4c(NC5CCCC5OC(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C30H29F5IN5O3S/c31-13-10-30(7-2-8-41(30)11-13)12-43-29-39-24-21(27(40-29)38-17-3-1-4-18(17)44-28(34)35)25(42)23(36)20(22(24)33)14-5-6-16(32)26-15(14)9-19(37)45-26/h5-6,9,13,17-18,28,42H,1-4,7-8,10-12,37H2,(H,38,39,40)/t13-,17?,18?,30+/m1/s1
• InChIKey: HNLBPUAFPINKIP-KLXGQWCRSA-N
• XLogP: 7.21
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.55
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol?

The IUPAC name of 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol (CID 169182326) is 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol.

What is the SMILES notation for 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol?

The canonical SMILES for 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol is Nc1cc2c(-c3c(I)c(O)c4c(NC5CCCC5OC(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol?

The InChIKey is HNLBPUAFPINKIP-KLXGQWCRSA-N. The full InChI is InChI=1S/C30H29F5IN5O3S/c31-13-10-30(7-2-8-41(30)11-13)12-43-29-39-24-21(27(40-29)38-17-3-1-4-18(17)44-28(34)35)25(42)23(36)20(22(24)33)14-5-6-16(32)26-15(14)9-19(37)45-26/h5-6,9,13,17-18,28,42H,1-4,7-8,10-12,37H2,(H,38,39,40)/t13-,17?,18?,30+/m1/s1.

What are the key properties of 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol?

7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol has a molecular weight of 761.55 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-4-[[2-(difluoromethoxy)cyclopentyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodoquinazolin-5-ol is sourced from PubChem (CID 169182326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).