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

C27H30F4N8O2 — CID 137376844

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cncnc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H30F4N8O2/c1-16-13-39(14-17(2)37(16)3)23-9-21(28)19(18-10-33-26(34-11-18)38-4-6-41-7-5-38)8-22(23)36-25(40)20-12-32-15-35-24(20)27(29,30)31/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,36,40)/t16-,17+
InChIKeyRUPUHLIZROVTGP-CALCHBBNSA-N
MW574.58 g/mol
LogP3.71
Rot. Bonds5

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 137376844) has the molecular formula C27H30F4N8O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID137376844
Molecular FormulaC27H30F4N8O2
Molecular Weight574.58 g/mol
Exact Mass574.24
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cncnc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H30F4N8O2/c1-16-13-39(14-17(2)37(16)3)23-9-21(28)19(18-10-33-26(34-11-18)38-4-6-41-7-5-38)8-22(23)36-25(40)20-12-32-15-35-24(20)27(29,30)31/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,36,40)/t16-,17+
InChIKeyRUPUHLIZROVTGP-CALCHBBNSA-N
XLogP3.71
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 137376844) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cncnc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is RUPUHLIZROVTGP-CALCHBBNSA-N. The full InChI is InChI=1S/C27H30F4N8O2/c1-16-13-39(14-17(2)37(16)3)23-9-21(28)19(18-10-33-26(34-11-18)38-4-6-41-7-5-38)8-22(23)36-25(40)20-12-32-15-35-24(20)27(29,30)31/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,36,40)/t16-,17+.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 137376844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).