N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide

C32H31F3N8OS — CID 86652802

IUPACN-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide
SMILESCN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)c4cc(F)ccc4F)c3)n2)cc1F
InChIInChI=1S/C32H31F3N8OS/c1-42(2)15-5-13-37-26-11-9-21(18-25(26)35)39-32-38-14-12-27(40-32)29-28(41-31(36)45-29)19-6-4-7-22(16-19)43(3)30(44)23-17-20(33)8-10-24(23)34/h4,6-12,14,16-18,37H,5,13,15H2,1-3H3,(H2,36,41)(H,38,39,40)
InChIKeyKHLKPRABNFSSLA-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.65
Rot. Bonds11

About N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide (PubChem CID 86652802) has the molecular formula C32H31F3N8OS and a molecular weight of 632.72 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide
PubChem CID86652802
Molecular FormulaC32H31F3N8OS
Molecular Weight632.72 g/mol
Exact Mass632.23
IUPAC NameN-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide
SMILESCN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)c4cc(F)ccc4F)c3)n2)cc1F
InChIInChI=1S/C32H31F3N8OS/c1-42(2)15-5-13-37-26-11-9-21(18-25(26)35)39-32-38-14-12-27(40-32)29-28(41-31(36)45-29)19-6-4-7-22(16-19)43(3)30(44)23-17-20(33)8-10-24(23)34/h4,6-12,14,16-18,37H,5,13,15H2,1-3H3,(H2,36,41)(H,38,39,40)
InChIKeyKHLKPRABNFSSLA-UHFFFAOYSA-N
XLogP6.65
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide (CID 86652802) is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide is CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)c4cc(F)ccc4F)c3)n2)cc1F.
What is the InChIKey of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide?
The InChIKey is KHLKPRABNFSSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8OS/c1-42(2)15-5-13-37-26-11-9-21(18-25(26)35)39-32-38-14-12-27(40-32)29-28(41-31(36)45-29)19-6-4-7-22(16-19)43(3)30(44)23-17-20(33)8-10-24(23)34/h4,6-12,14,16-18,37H,5,13,15H2,1-3H3,(H2,36,41)(H,38,39,40).
What are the key properties of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide?
N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide has a molecular weight of 632.72 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 86652802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).