2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one

C27H31FN6OS — CID 164709866

IUPAC2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one
SMILESCc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)sc2c1C(=O)C(C)C=C2C(C)C
InChIInChI=1S/C27H31FN6OS/c1-15(2)19-12-16(3)24(35)22-17(4)25(36-26(19)22)23-20(28)14-30-27(32-23)31-21-7-6-18(13-29-21)34-10-8-33(5)9-11-34/h6-7,12-16H,8-11H2,1-5H3,(H,29,30,31,32)
InChIKeyXJOBZQVORNXXPV-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.41
Rot. Bonds5

About 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one

2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one (PubChem CID 164709866) has the molecular formula C27H31FN6OS and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one
PubChem CID164709866
Molecular FormulaC27H31FN6OS
Molecular Weight506.65 g/mol
Exact Mass506.23
IUPAC Name2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one
SMILESCc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)sc2c1C(=O)C(C)C=C2C(C)C
InChIInChI=1S/C27H31FN6OS/c1-15(2)19-12-16(3)24(35)22-17(4)25(36-26(19)22)23-20(28)14-30-27(32-23)31-21-7-6-18(13-29-21)34-10-8-33(5)9-11-34/h6-7,12-16H,8-11H2,1-5H3,(H,29,30,31,32)
InChIKeyXJOBZQVORNXXPV-UHFFFAOYSA-N
XLogP5.41
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

US11685744, Example 56
CID 164709790
US11685744, Example 56
CID 164709790
(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492945
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492955
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492968
(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492945
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917420
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917420
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
(3R)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492970

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one?
The IUPAC name of 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one (CID 164709866) is 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one.
What is the SMILES notation for 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one?
The canonical SMILES for 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one is Cc1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)sc2c1C(=O)C(C)C=C2C(C)C.
What is the InChIKey of 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one?
The InChIKey is XJOBZQVORNXXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6OS/c1-15(2)19-12-16(3)24(35)22-17(4)25(36-26(19)22)23-20(28)14-30-27(32-23)31-21-7-6-18(13-29-21)34-10-8-33(5)9-11-34/h6-7,12-16H,8-11H2,1-5H3,(H,29,30,31,32).
What are the key properties of 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one?
2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one has a molecular weight of 506.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-yl-5H-1-benzothiophen-4-one is sourced from PubChem (CID 164709866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).