2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile

C28H26F3N7O3S — CID 169202316

About 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile

2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile (PubChem CID 169202316) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 169202316
• Molecular Formula: C28H26F3N7O3S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)cnc(-c3c4c(c5c(NCCO)nc(OC[C@@]67CCCN6CC(F)C7)nc5c3F)COC4)c12
• InChI: InChI=1S/C28H26F3N7O3S/c29-13-6-28(2-1-4-38(28)9-13)12-41-27-36-23-20(26(37-27)34-3-5-39)16-11-40-10-15(16)18(21(23)31)22-19-14(7-32)25(33)42-24(19)17(30)8-35-22/h8,13,39H,1-6,9-12,33H2,(H,34,36,37)/t13?,28-/m0/s1
• InChIKey: NGFYRJQKQQSMMN-PQZPXAOVSA-N
• XLogP: 4.03
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile (CID 169202316) is 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile is N#Cc1c(N)sc2c(F)cnc(-c3c4c(c5c(NCCO)nc(OC[C@@]67CCCN6CC(F)C7)nc5c3F)COC4)c12.

What is the InChIKey of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

The InChIKey is NGFYRJQKQQSMMN-PQZPXAOVSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c29-13-6-28(2-1-4-38(28)9-13)12-41-27-36-23-20(26(37-27)34-3-5-39)16-11-40-10-15(16)18(21(23)31)22-19-14(7-32)25(33)42-24(19)17(30)8-35-22/h8,13,39H,1-6,9-12,33H2,(H,34,36,37)/t13?,28-/m0/s1.

What are the key properties of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile?

2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile has a molecular weight of 597.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-hydroxyethylamino)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 169202316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).