[4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C27H26FN7OS — CID 67281955

IUPAC[4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1c(F)ccc2cc(C(C)Nc3ccnc4ccnn34)c(N3CCN(C(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C27H26FN7OS/c1-17-21(28)6-5-19-16-20(18(2)31-24-7-9-29-23-8-10-30-35(23)24)26(32-25(17)19)33-11-13-34(14-12-33)27(36)22-4-3-15-37-22/h3-10,15-16,18,31H,11-14H2,1-2H3
InChIKeyYDVXHAFRBPOFOH-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.92
Rot. Bonds5

About [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 67281955) has the molecular formula C27H26FN7OS and a molecular weight of 515.62 g/mol. Its IUPAC name is [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID67281955
Molecular FormulaC27H26FN7OS
Molecular Weight515.62 g/mol
Exact Mass515.19
IUPAC Name[4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1c(F)ccc2cc(C(C)Nc3ccnc4ccnn34)c(N3CCN(C(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C27H26FN7OS/c1-17-21(28)6-5-19-16-20(18(2)31-24-7-9-29-23-8-10-30-35(23)24)26(32-25(17)19)33-11-13-34(14-12-33)27(36)22-4-3-15-37-22/h3-10,15-16,18,31H,11-14H2,1-2H3
InChIKeyYDVXHAFRBPOFOH-UHFFFAOYSA-N
XLogP4.92
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 67281955) is [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1c(F)ccc2cc(C(C)Nc3ccnc4ccnn34)c(N3CCN(C(=O)c4cccs4)CC3)nc12.
What is the InChIKey of [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YDVXHAFRBPOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7OS/c1-17-21(28)6-5-19-16-20(18(2)31-24-7-9-29-23-8-10-30-35(23)24)26(32-25(17)19)33-11-13-34(14-12-33)27(36)22-4-3-15-37-22/h3-10,15-16,18,31H,11-14H2,1-2H3.
What are the key properties of [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 515.62 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-fluoro-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 67281955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).