4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

C27H29ClFN7O2S — CID 171061741

About 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 171061741) has the molecular formula C27H29ClFN7O2S and a molecular weight of 570.09 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 171061741
• Molecular Formula: C27H29ClFN7O2S
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.18
• IUPAC Name: 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CN1CCC[C@H]1COc1nc(N2C3CNCC2COC3)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C27H29ClFN7O2S/c1-35-7-3-4-14(35)13-38-27-33-24-18(25(34-27)36-15-9-31-10-16(36)12-37-11-15)8-19(28)21(22(24)29)17-5-2-6-20-23(17)32-26(30)39-20/h2,5-6,8,14-16,31H,3-4,7,9-13H2,1H3,(H2,30,32)/t14-,15?,16?/m0/s1
• InChIKey: NDICVRUFBFTYPV-FHERZECASA-N
• XLogP: 3.93
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 171061741) is 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCC[C@H]1COc1nc(N2C3CNCC2COC3)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is NDICVRUFBFTYPV-FHERZECASA-N. The full InChI is InChI=1S/C27H29ClFN7O2S/c1-35-7-3-4-14(35)13-38-27-33-24-18(25(34-27)36-15-9-31-10-16(36)12-37-11-15)8-19(28)21(22(24)29)17-5-2-6-20-23(17)32-26(30)39-20/h2,5-6,8,14-16,31H,3-4,7,9-13H2,1H3,(H2,30,32)/t14-,15?,16?/m0/s1.

What are the key properties of 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 570.09 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171061741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).