[4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C20H20F2N6OS — CID 10071341

IUPAC[4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)nc2)CC1
InChIInChI=1S/C20H20F2N6OS/c1-27-7-9-28(10-8-27)12-5-6-15(24-11-12)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,24,25,26)
InChIKeyFNGVGKVQVZMOPC-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.12
Rot. Bonds5

About [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10071341) has the molecular formula C20H20F2N6OS and a molecular weight of 430.48 g/mol. Its IUPAC name is [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID10071341
Molecular FormulaC20H20F2N6OS
Molecular Weight430.48 g/mol
Exact Mass430.14
IUPAC Name[4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)nc2)CC1
InChIInChI=1S/C20H20F2N6OS/c1-27-7-9-28(10-8-27)12-5-6-15(24-11-12)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,24,25,26)
InChIKeyFNGVGKVQVZMOPC-UHFFFAOYSA-N
XLogP3.12
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10071341) is [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)nc2)CC1.
What is the InChIKey of [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is FNGVGKVQVZMOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6OS/c1-27-7-9-28(10-8-27)12-5-6-15(24-11-12)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,24,25,26).
What are the key properties of [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 430.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10071341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).