[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C28H33FN8OS — CID 169073871

IUPAC[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C28H33FN8OS/c1-5-35(6-2)28-32-22-9-7-19(15-23(22)39-28)25-21(29)17-31-27(34-25)33-24-10-8-20(16-30-24)26(38)37-13-11-36(12-14-37)18(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,30,31,33,34)
InChIKeyQXLHPZGOJNRMDZ-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.04
Rot. Bonds8

About [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 169073871) has the molecular formula C28H33FN8OS and a molecular weight of 548.69 g/mol. Its IUPAC name is [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID169073871
Molecular FormulaC28H33FN8OS
Molecular Weight548.69 g/mol
Exact Mass548.25
IUPAC Name[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C28H33FN8OS/c1-5-35(6-2)28-32-22-9-7-19(15-23(22)39-28)25-21(29)17-31-27(34-25)33-24-10-8-20(16-30-24)26(38)37-13-11-36(12-14-37)18(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,30,31,33,34)
InChIKeyQXLHPZGOJNRMDZ-UHFFFAOYSA-N
XLogP5.04
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 169073871) is [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1.
What is the InChIKey of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is QXLHPZGOJNRMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8OS/c1-5-35(6-2)28-32-22-9-7-19(15-23(22)39-28)25-21(29)17-31-27(34-25)33-24-10-8-20(16-30-24)26(38)37-13-11-36(12-14-37)18(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,30,31,33,34).
What are the key properties of [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 548.69 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 169073871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).