4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine

C28H31ClFN7OS — CID 164878394

About 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 164878394) has the molecular formula C28H31ClFN7OS and a molecular weight of 568.12 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 164878394
• Molecular Formula: C28H31ClFN7OS
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.20
• IUPAC Name: 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CN1CCC[C@H]1COc1nc(N2C3CCNCC2CC3)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C28H31ClFN7OS/c1-36-11-3-4-17(36)14-38-28-34-25-19(26(35-28)37-15-7-8-16(37)13-32-10-9-15)12-20(29)22(23(25)30)18-5-2-6-21-24(18)33-27(31)39-21/h2,5-6,12,15-17,32H,3-4,7-11,13-14H2,1H3,(H2,31,33)/t15?,16?,17-/m0/s1
• InChIKey: TUXXLHNVZSVADG-JCYILVPMSA-N
• XLogP: 5.08
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 164878394) is 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCC[C@H]1COc1nc(N2C3CCNCC2CC3)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is TUXXLHNVZSVADG-JCYILVPMSA-N. The full InChI is InChI=1S/C28H31ClFN7OS/c1-36-11-3-4-17(36)14-38-28-34-25-19(26(35-28)37-15-7-8-16(37)13-32-10-9-15)12-20(29)22(23(25)30)18-5-2-6-21-24(18)33-27(31)39-21/h2,5-6,12,15-17,32H,3-4,7-11,13-14H2,1H3,(H2,31,33)/t15?,16?,17-/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 568.12 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164878394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).