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

C25H21F2N7OS — CID 164903989

IUPAC7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine
SMILESCOc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C25H21F2N7OS/c1-35-25-32-20-16(23(33-25)34-9-7-29-8-10-34)11-15(13-3-2-6-30-12-13)18(19(20)27)14-4-5-17(26)22-21(14)31-24(28)36-22/h2-6,11-12,29H,7-10H2,1H3,(H2,28,31)
InChIKeyIVEOEXYQALIYFK-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.25
Rot. Bonds4

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

7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine (PubChem CID 164903989) has the molecular formula C25H21F2N7OS and a molecular weight of 505.55 g/mol. Its IUPAC name is 7-fluoro-4-(8-fluoro-2-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-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine
PubChem CID164903989
Molecular FormulaC25H21F2N7OS
Molecular Weight505.55 g/mol
Exact Mass505.15
IUPAC Name7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine
SMILESCOc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C25H21F2N7OS/c1-35-25-32-20-16(23(33-25)34-9-7-29-8-10-34)11-15(13-3-2-6-30-12-13)18(19(20)27)14-4-5-17(26)22-21(14)31-24(28)36-22/h2-6,11-12,29H,7-10H2,1H3,(H2,28,31)
InChIKeyIVEOEXYQALIYFK-UHFFFAOYSA-N
XLogP4.25
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
US20230303553, Example 19
CID 169073886
US20230303553, Example 13
CID 169073898
US20230303553, Example 28
CID 169073906
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977038
6-(1,3-benzothiazol-6-yl)-N-[1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70977110
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
CID 70977756
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70978084
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123311744
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(diethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127024431
US20230303553, Example 8
CID 156779616
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(8-fluoro-2-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-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine (CID 164903989) is 7-fluoro-4-(8-fluoro-2-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-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-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine is COc1nc(N2CCNCC2)c2cc(-c3cccnc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine?
The InChIKey is IVEOEXYQALIYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7OS/c1-35-25-32-20-16(23(33-25)34-9-7-29-8-10-34)11-15(13-3-2-6-30-12-13)18(19(20)27)14-4-5-17(26)22-21(14)31-24(28)36-22/h2-6,11-12,29H,7-10H2,1H3,(H2,28,31).
What are the key properties of 7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine?
7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine has a molecular weight of 505.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(8-fluoro-2-methoxy-4-piperazin-1-yl-6-pyridin-3-ylquinazolin-7-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).