7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

C30H30F2N8OS — CID 164904507

About 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 164904507) has the molecular formula C30H30F2N8OS and a molecular weight of 588.69 g/mol. Its IUPAC name is 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 164904507
• Molecular Formula: C30H30F2N8OS
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.22
• IUPAC Name: 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CN1CCC[C@H]1COc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C30H30F2N8OS/c1-39-11-3-5-18(39)16-41-30-37-25-21(28(38-30)40-12-9-34-10-13-40)14-20(17-4-2-8-35-15-17)23(24(25)32)19-6-7-22(31)27-26(19)36-29(33)42-27/h2,4,6-8,14-15,18,34H,3,5,9-13,16H2,1H3,(H2,33,36)/t18-/m0/s1
• InChIKey: HMWUWIBNOAOYNV-SFHVURJKSA-N
• XLogP: 4.71
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 164904507) is 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCC[C@H]1COc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is HMWUWIBNOAOYNV-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30F2N8OS/c1-39-11-3-5-18(39)16-41-30-37-25-21(28(38-30)40-12-9-34-10-13-40)14-20(17-4-2-8-35-15-17)23(24(25)32)19-6-7-22(31)27-26(19)36-29(33)42-27/h2,4,6-8,14-15,18,34H,3,5,9-13,16H2,1H3,(H2,33,36)/t18-/m0/s1.

What are the key properties of 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?

7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 588.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164904507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).