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

C25H30FN7O2S — CID 138551326

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1
InChIInChI=1S/C25H30FN7O2S/c1-16-15-33(5-4-31(16)3)22-11-20(26)19(10-21(22)30-24(34)23-14-27-17(2)36-23)18-12-28-25(29-13-18)32-6-8-35-9-7-32/h10-14,16H,4-9,15H2,1-3H3,(H,30,34)/t16-/m0/s1
InChIKeyMSXCRBSSIOOQJA-INIZCTEOSA-N
MW511.63 g/mol
LogP3.28
Rot. Bonds5

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 138551326) has the molecular formula C25H30FN7O2S and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID138551326
Molecular FormulaC25H30FN7O2S
Molecular Weight511.63 g/mol
Exact Mass511.22
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1
InChIInChI=1S/C25H30FN7O2S/c1-16-15-33(5-4-31(16)3)22-11-20(26)19(10-21(22)30-24(34)23-14-27-17(2)36-23)18-12-28-25(29-13-18)32-6-8-35-9-7-32/h10-14,16H,4-9,15H2,1-3H3,(H,30,34)/t16-/m0/s1
InChIKeyMSXCRBSSIOOQJA-INIZCTEOSA-N
XLogP3.28
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide 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 N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 138551326) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MSXCRBSSIOOQJA-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30FN7O2S/c1-16-15-33(5-4-31(16)3)22-11-20(26)19(10-21(22)30-24(34)23-14-27-17(2)36-23)18-12-28-25(29-13-18)32-6-8-35-9-7-32/h10-14,16H,4-9,15H2,1-3H3,(H,30,34)/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138551326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).