2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C39H39F8N7O4S — CID 170767512

About 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170767512) has the molecular formula C39H39F8N7O4S and a molecular weight of 853.84 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170767512
• Molecular Formula: C39H39F8N7O4S
• Molecular Weight: 853.84 g/mol
• Exact Mass: 853.27
• IUPAC Name: 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)[C@H]1C[C@H](COC)N(C(=O)[C@H]2CCO2)C1
• InChI: InChI=1S/C39H39F8N7O4S/c1-3-53(20-11-21(17-56-2)54(16-20)35(55)27-7-10-57-27)34-23-12-25(38(42,43)44)29(22-5-6-26(41)32-28(22)24(14-48)33(49)59-32)30(39(45,46)47)31(23)50-36(51-34)58-18-37-8-4-9-52(37)15-19(40)13-37/h5-6,12,19-21,27H,3-4,7-11,13,15-18,49H2,1-2H3/t19-,20+,21-,27-,37+/m1/s1
• InChIKey: GAGCVMYYGLKQSG-JODYCHKISA-N
• XLogP: 7.33
• TPSA: 130.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.84
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767512) is 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)[C@H]1C[C@H](COC)N(C(=O)[C@H]2CCO2)C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is GAGCVMYYGLKQSG-JODYCHKISA-N. The full InChI is InChI=1S/C39H39F8N7O4S/c1-3-53(20-11-21(17-56-2)54(16-20)35(55)27-7-10-57-27)34-23-12-25(38(42,43)44)29(22-5-6-26(41)32-28(22)24(14-48)33(49)59-32)30(39(45,46)47)31(23)50-36(51-34)58-18-37-8-4-9-52(37)15-19(40)13-37/h5-6,12,19-21,27H,3-4,7-11,13,15-18,49H2,1-2H3/t19-,20+,21-,27-,37+/m1/s1.

What are the key properties of 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 853.84 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[(3S,5R)-5-(methoxymethyl)-1-[(2R)-oxetane-2-carbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).