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

C30H30F2N8OS — CID 174205428

IUPAC7-fluoro-4-[8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCCC1COc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=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)
InChIKeyHMWUWIBNOAOYNV-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.71
Rot. Bonds6

About 7-fluoro-4-[8-fluoro-2-[(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-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 174205428) has the molecular formula C30H30F2N8OS and a molecular weight of 588.69 g/mol. Its IUPAC name is 7-fluoro-4-[8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-fluoro-4-[8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID174205428
Molecular FormulaC30H30F2N8OS
Molecular Weight588.69 g/mol
Exact Mass588.22
IUPAC Name7-fluoro-4-[8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCCC1COc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=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)
InChIKeyHMWUWIBNOAOYNV-UHFFFAOYSA-N
XLogP4.71
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[8-fluoro-2-[(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-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 174205428) is 7-fluoro-4-[8-fluoro-2-[(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-[(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-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCCC1COc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 7-fluoro-4-[8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is HMWUWIBNOAOYNV-UHFFFAOYSA-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).
What are the key properties of 7-fluoro-4-[8-fluoro-2-[(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-[(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-[(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 174205428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).