2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C27H22ClF4N5O3S — CID 170967489

About 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170967489) has the molecular formula C27H22ClF4N5O3S and a molecular weight of 608.02 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170967489
• Molecular Formula: C27H22ClF4N5O3S
• Molecular Weight: 608.02 g/mol
• Exact Mass: 607.11
• IUPAC Name: 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCOCC5)nc(OC[C@]5(CO)CC5(F)F)nc4c3F)c12
• InChI: InChI=1S/C27H22ClF4N5O3S/c28-16-8-14-21(20(30)19(16)13-2-3-17(29)22-18(13)15(9-33)23(34)41-22)35-25(40-12-26(11-38)10-27(26,31)32)36-24(14)37-4-1-6-39-7-5-37/h2-3,8,38H,1,4-7,10-12,34H2/t26-/m1/s1
• InChIKey: CCERUAFQZVKPDU-AREMUKBSSA-N
• XLogP: 5.52
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170967489) is 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCOCC5)nc(OC[C@]5(CO)CC5(F)F)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CCERUAFQZVKPDU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22ClF4N5O3S/c28-16-8-14-21(20(30)19(16)13-2-3-17(29)22-18(13)15(9-33)23(34)41-22)35-25(40-12-26(11-38)10-27(26,31)32)36-24(14)37-4-1-6-39-7-5-37/h2-3,8,38H,1,4-7,10-12,34H2/t26-/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 608.02 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170967489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).