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

C29H34F2N6O3 — CID 137377003

IUPAC3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide
SMILESCOc1cc(F)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1
InChIInChI=1S/C29H34F2N6O3/c1-18-16-37(17-19(2)35(18)3)27-13-25(31)24(21-14-32-29(33-15-21)36-5-7-40-8-6-36)12-26(27)34-28(38)20-9-22(30)11-23(10-20)39-4/h9-15,18-19H,5-8,16-17H2,1-4H3,(H,34,38)/t18-,19+
InChIKeyPKDFFVKJSBENPK-KDURUIRLSA-N
MW552.63 g/mol
LogP4.05
Rot. Bonds6

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

3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide (PubChem CID 137377003) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide
PubChem CID137377003
Molecular FormulaC29H34F2N6O3
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Name3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide
SMILESCOc1cc(F)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1
InChIInChI=1S/C29H34F2N6O3/c1-18-16-37(17-19(2)35(18)3)27-13-25(31)24(21-14-32-29(33-15-21)36-5-7-40-8-6-36)12-26(27)34-28(38)20-9-22(30)11-23(10-20)39-4/h9-15,18-19H,5-8,16-17H2,1-4H3,(H,34,38)/t18-,19+
InChIKeyPKDFFVKJSBENPK-KDURUIRLSA-N
XLogP4.05
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?
The IUPAC name of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide (CID 137377003) is 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide.
What is the SMILES notation for 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?
The canonical SMILES for 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide is COc1cc(F)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1.
What is the InChIKey of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?
The InChIKey is PKDFFVKJSBENPK-KDURUIRLSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-18-16-37(17-19(2)35(18)3)27-13-25(31)24(21-14-32-29(33-15-21)36-5-7-40-8-6-36)12-26(27)34-28(38)20-9-22(30)11-23(10-20)39-4/h9-15,18-19H,5-8,16-17H2,1-4H3,(H,34,38)/t18-,19+.
What are the key properties of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?
3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide has a molecular weight of 552.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide is sourced from PubChem (CID 137377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).