4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C27H27Cl2F2N7OS — CID 167161516

About 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167161516) has the molecular formula C27H27Cl2F2N7OS and a molecular weight of 606.53 g/mol. Its IUPAC name is 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167161516
• Molecular Formula: C27H27Cl2F2N7OS
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.13
• IUPAC Name: 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CN1C[C@H](F)C[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(Cl)c2n1
• InChI: InChI=1S/C27H27Cl2F2N7OS/c1-37-8-12(30)6-15(37)11-39-27-35-22-17(25(36-27)38-9-13-2-3-14(10-38)33-13)7-18(28)20(21(22)29)16-4-5-19(31)24-23(16)34-26(32)40-24/h4-5,7,12-15,33H,2-3,6,8-11H2,1H3,(H2,32,34)/t12-,13?,14?,15+/m1/s1
• InChIKey: XMDROQXREHIOQH-URGYJCLVSA-N
• XLogP: 5.30
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167161516) is 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN1C[C@H](F)C[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(Cl)c2n1.

What is the InChIKey of 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is XMDROQXREHIOQH-URGYJCLVSA-N. The full InChI is InChI=1S/C27H27Cl2F2N7OS/c1-37-8-12(30)6-15(37)11-39-27-35-22-17(25(36-27)38-9-13-2-3-14(10-38)33-13)7-18(28)20(21(22)29)16-4-5-19(31)24-23(16)34-26(32)40-24/h4-5,7,12-15,33H,2-3,6,8-11H2,1H3,(H2,32,34)/t12-,13?,14?,15+/m1/s1.

What are the key properties of 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 606.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,8-dichloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).