[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

C25H27FN8OS — CID 163183800

IUPAC[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1
InChIInChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31)
InChIKeyAWBAKFAKVVKANT-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.87
Rot. Bonds6

About [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 163183800) has the molecular formula C25H27FN8OS and a molecular weight of 506.61 g/mol. Its IUPAC name is [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID163183800
Molecular FormulaC25H27FN8OS
Molecular Weight506.61 g/mol
Exact Mass506.20
IUPAC Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1
InChIInChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31)
InChIKeyAWBAKFAKVVKANT-UHFFFAOYSA-N
XLogP3.87
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 163183800) is [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is AWBAKFAKVVKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31).
What are the key properties of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 506.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 163183800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).