3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide

C30H37FN6O3 — CID 71039018

IUPAC3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C(C)C)cc1OCc1c(C)nc(-c2cc(C(N)=O)ccc2F)nc1N1CCN(CC(N)=O)C(C)C1
InChIInChI=1S/C30H37FN6O3/c1-17(2)21-7-6-18(3)26(13-21)40-16-24-20(5)34-29(23-12-22(28(33)39)8-9-25(23)31)35-30(24)37-11-10-36(15-27(32)38)19(4)14-37/h6-9,12-13,17,19H,10-11,14-16H2,1-5H3,(H2,32,38)(H2,33,39)
InChIKeyREILCUVTOISPHE-UHFFFAOYSA-N
MW548.66 g/mol
LogP3.70
Rot. Bonds9

About 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide

3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 71039018) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
PubChem CID71039018
Molecular FormulaC30H37FN6O3
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Name3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C(C)C)cc1OCc1c(C)nc(-c2cc(C(N)=O)ccc2F)nc1N1CCN(CC(N)=O)C(C)C1
InChIInChI=1S/C30H37FN6O3/c1-17(2)21-7-6-18(3)26(13-21)40-16-24-20(5)34-29(23-12-22(28(33)39)8-9-25(23)31)35-30(24)37-11-10-36(15-27(32)38)19(4)14-37/h6-9,12-13,17,19H,10-11,14-16H2,1-5H3,(H2,32,38)(H2,33,39)
InChIKeyREILCUVTOISPHE-UHFFFAOYSA-N
XLogP3.70
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide with MolForge

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Related Compounds

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
CID 155516645
[4-[2-Amino-5-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 15428769
(S)-methyl 5-(4-((1-amino-1-oxopropan-2-yl)amino)-6-carbamoylpyrimidin-2-yl)-2-(4-fluorophenoxy)benzoate
CID 71283454
6-(2-Carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283747
2-(6-Carbmoyl-2-(4-(2-((diethylamino)methyl)-4-(trifluoromethyl)phenoxy)phenyl) pyrimidin-4-yl)ethyl acetate
CID 117616816
US10093651, Example 17
CID 122632318
2-ethoxy-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}benzamide
CID 91809943
6-(3-Carbamoylpiperidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283444
US20240216357, Example 110
CID 165141403
US20240216357, Example 236
CID 171743588
2-[3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
CID 15670104
2-[[1-[2-(5-Methyl-2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 44210720

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
The IUPAC name of 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide (CID 71039018) is 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide is Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2cc(C(N)=O)ccc2F)nc1N1CCN(CC(N)=O)C(C)C1.
What is the InChIKey of 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
The InChIKey is REILCUVTOISPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-17(2)21-7-6-18(3)26(13-21)40-16-24-20(5)34-29(23-12-22(28(33)39)8-9-25(23)31)35-30(24)37-11-10-36(15-27(32)38)19(4)14-37/h6-9,12-13,17,19H,10-11,14-16H2,1-5H3,(H2,32,38)(H2,33,39).
What are the key properties of 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide?
3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 548.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-amino-2-oxoethyl)-3-methylpiperazin-1-yl]-6-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 71039018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).