4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine

C25H28ClF2N7OS — CID 164904117

About 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine

4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine (PubChem CID 164904117) has the molecular formula C25H28ClF2N7OS and a molecular weight of 548.06 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
• PubChem CID: 164904117
• Molecular Formula: C25H28ClF2N7OS
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.17
• IUPAC Name: 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(NC2CCNC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C20H17ClF2N6OS.C5H11N/c1-30-20-28-15-10(18(29-20)26-8-4-5-25-7-8)6-11(21)13(14(15)23)9-2-3-12(22)17-16(9)27-19(24)31-17;1-6-4-2-3-5-6/h2-3,6,8,25H,4-5,7H2,1H3,(H2,24,27)(H,26,28,29);2-5H2,1H3
• InChIKey: LDEWGQAGTXOSHK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine?

The IUPAC name of 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine (CID 164904117) is 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine.

What is the SMILES notation for 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine?

The canonical SMILES for 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine is CN1CCCC1.COc1nc(NC2CCNC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine?

The InChIKey is LDEWGQAGTXOSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6OS.C5H11N/c1-30-20-28-15-10(18(29-20)26-8-4-5-25-7-8)6-11(21)13(14(15)23)9-2-3-12(22)17-16(9)27-19(24)31-17;1-6-4-2-3-5-6/h2-3,6,8,25H,4-5,7H2,1H3,(H2,24,27)(H,26,28,29);2-5H2,1H3.

What are the key properties of 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine?

4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine has a molecular weight of 548.06 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine is sourced from PubChem (CID 164904117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).