2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide

C27H35FN8O2S — CID 138551382

IUPAC2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2csc(CN(C)C)n2)CCN1C
InChIInChI=1S/C27H35FN8O2S/c1-18-15-36(6-5-34(18)4)24-12-21(28)20(19-13-29-27(30-14-19)35-7-9-38-10-8-35)11-22(24)32-26(37)23-17-39-25(31-23)16-33(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,32,37)/t18-/m0/s1
InChIKeyWZTJEHAHJNDWAR-SFHVURJKSA-N
MW554.70 g/mol
LogP3.03
Rot. Bonds7

About 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide

2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 138551382) has the molecular formula C27H35FN8O2S and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID138551382
Molecular FormulaC27H35FN8O2S
Molecular Weight554.70 g/mol
Exact Mass554.26
IUPAC Name2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2csc(CN(C)C)n2)CCN1C
InChIInChI=1S/C27H35FN8O2S/c1-18-15-36(6-5-34(18)4)24-12-21(28)20(19-13-29-27(30-14-19)35-7-9-38-10-8-35)11-22(24)32-26(37)23-17-39-25(31-23)16-33(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,32,37)/t18-/m0/s1
InChIKeyWZTJEHAHJNDWAR-SFHVURJKSA-N
XLogP3.03
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 138551382) is 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2csc(CN(C)C)n2)CCN1C.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WZTJEHAHJNDWAR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35FN8O2S/c1-18-15-36(6-5-34(18)4)24-12-21(28)20(19-13-29-27(30-14-19)35-7-9-38-10-8-35)11-22(24)32-26(37)23-17-39-25(31-23)16-33(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,32,37)/t18-/m0/s1.
What are the key properties of 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138551382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).