N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide

C27H30F4N6O2S — CID 138541910

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2sccc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H30F4N6O2S/c1-16-14-37(15-17(2)35(16)3)23-11-21(28)19(18-12-32-26(33-13-18)36-5-7-39-8-6-36)10-22(23)34-25(38)24-20(4-9-40-24)27(29,30)31/h4,9-13,16-17H,5-8,14-15H2,1-3H3,(H,34,38)/t16-,17+
InChIKeyBTCHLURQMWRZGT-CALCHBBNSA-N
MW578.64 g/mol
LogP4.98
Rot. Bonds5

About N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 138541910) has the molecular formula C27H30F4N6O2S and a molecular weight of 578.64 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID138541910
Molecular FormulaC27H30F4N6O2S
Molecular Weight578.64 g/mol
Exact Mass578.21
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2sccc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H30F4N6O2S/c1-16-14-37(15-17(2)35(16)3)23-11-21(28)19(18-12-32-26(33-13-18)36-5-7-39-8-6-36)10-22(23)34-25(38)24-20(4-9-40-24)27(29,30)31/h4,9-13,16-17H,5-8,14-15H2,1-3H3,(H,34,38)/t16-,17+
InChIKeyBTCHLURQMWRZGT-CALCHBBNSA-N
XLogP4.98
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide (CID 138541910) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2sccc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is BTCHLURQMWRZGT-CALCHBBNSA-N. The full InChI is InChI=1S/C27H30F4N6O2S/c1-16-14-37(15-17(2)35(16)3)23-11-21(28)19(18-12-32-26(33-13-18)36-5-7-39-8-6-36)10-22(23)34-25(38)24-20(4-9-40-24)27(29,30)31/h4,9-13,16-17H,5-8,14-15H2,1-3H3,(H,34,38)/t16-,17+.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 138541910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).