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

C29H35FN6O3 — CID 137377514

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C29H35FN6O3/c1-19-17-36(18-20(2)34(19)3)26-14-24(30)23(21-15-31-29(32-16-21)35-9-11-39-12-10-35)13-25(26)33-28(37)22-7-5-6-8-27(22)38-4/h5-8,13-16,19-20H,9-12,17-18H2,1-4H3,(H,33,37)/t19-,20+
InChIKeyKWCHDMIGMKTOPV-BGYRXZFFSA-N
MW534.64 g/mol
LogP3.91
Rot. Bonds6

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide (PubChem CID 137377514) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 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]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide
PubChem CID137377514
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C29H35FN6O3/c1-19-17-36(18-20(2)34(19)3)26-14-24(30)23(21-15-31-29(32-16-21)35-9-11-39-12-10-35)13-25(26)33-28(37)22-7-5-6-8-27(22)38-4/h5-8,13-16,19-20H,9-12,17-18H2,1-4H3,(H,33,37)/t19-,20+
InChIKeyKWCHDMIGMKTOPV-BGYRXZFFSA-N
XLogP3.91
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.91
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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide (CID 137377514) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide.
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]-2-methoxybenzamide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1.
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]-2-methoxybenzamide?
The InChIKey is KWCHDMIGMKTOPV-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-19-17-36(18-20(2)34(19)3)26-14-24(30)23(21-15-31-29(32-16-21)35-9-11-39-12-10-35)13-25(26)33-28(37)22-7-5-6-8-27(22)38-4/h5-8,13-16,19-20H,9-12,17-18H2,1-4H3,(H,33,37)/t19-,20+.
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]-2-methoxybenzamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide has a molecular weight of 534.64 g/mol, XLogP of 3.91, 6 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 137377514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).