2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

C31H27ClF3N9O2S — CID 176664096

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (PubChem CID 176664096) has the molecular formula C31H27ClF3N9O2S and a molecular weight of 682.13 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 176664096
• Molecular Formula: C31H27ClF3N9O2S
• Molecular Weight: 682.13 g/mol
• Exact Mass: 681.16
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
• SMILES: C[C@@H](Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c(Cl)c(O)c12)c1cccnc1N
• InChI: InChI=1S/C31H27ClF3N9O2S/c1-13(15-4-2-6-39-27(15)37)41-29-20-24(42-30(43-29)46-12-31-5-3-7-44(31)11-14(33)8-31)22(35)19(21(32)25(20)45)23-18-16(9-36)28(38)47-26(18)17(34)10-40-23/h2,4,6,10,13-14,45H,3,5,7-8,11-12,38H2,1H3,(H2,37,39)(H,41,42,43)/t13-,14-,31+/m1/s1
• InChIKey: HIIQBVWOSULHQK-XVIGQAENSA-N
• XLogP: 6.10
• TPSA: 172.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.13
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (CID 176664096) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is C[C@@H](Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ncc(F)c4sc(N)c(C#N)c34)c(Cl)c(O)c12)c1cccnc1N.

What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The InChIKey is HIIQBVWOSULHQK-XVIGQAENSA-N. The full InChI is InChI=1S/C31H27ClF3N9O2S/c1-13(15-4-2-6-39-27(15)37)41-29-20-24(42-30(43-29)46-12-31-5-3-7-44(31)11-14(33)8-31)22(35)19(21(32)25(20)45)23-18-16(9-36)28(38)47-26(18)17(34)10-40-23/h2,4,6,10,13-14,45H,3,5,7-8,11-12,38H2,1H3,(H2,37,39)(H,41,42,43)/t13-,14-,31+/m1/s1.

What are the key properties of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile has a molecular weight of 682.13 g/mol, XLogP of 6.10, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 176664096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).